15871 lines
634 KiB
Plaintext
15871 lines
634 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:04:58 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.000
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|
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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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--------------------------------------------------------------------------------
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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 0.50000000 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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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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|
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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
|
||
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 0.5000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.660047 0.000000 1.000000 0.000000
|
||
IC 2.660047 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 189988.73 MHz ( 6.337342 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 81.000000000000 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 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.837574 -2.327337 -0.439606
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.486890 -1.188662 -0.090331
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.398071
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.398071
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:59 2019
|
||
Host name : nazare086.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-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 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.885947
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.869038
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.901042
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891078
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891460
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891263
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891280
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891275
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891275
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -192.170125394097 2.42D-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 -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594
|
||
1.66594610 2.35363287 3.23748953 5.62280124 6.67946678
|
||
7.13163377 8.61387730 9.86159203 14.12855207 19.09725822
|
||
22.74252987
|
||
|
||
2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
|
||
7.60757360 8.32560163 10.85966246
|
||
|
||
3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
|
||
7.60757360 8.32560163 10.85966246
|
||
|
||
4 B1g 1.66594610 6.67946678 8.61387730
|
||
|
||
5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751
|
||
2.76623368 3.89900668 5.77712695 8.08526408 8.78021522
|
||
9.86235322 10.81999116 11.55829860 20.07425863 22.42991874
|
||
102.10450188
|
||
|
||
6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
|
||
8.49966929 10.10648778 16.17608828
|
||
|
||
7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
|
||
8.49966929 10.10648778 16.17608828
|
||
|
||
8 Au 2.76623368 8.08526408 11.55829860
|
||
|
||
E(LUMO) : 0.53540498 au (symmetry 5)
|
||
- E(HOMO) : -0.08376072 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.61916570 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.172 0.035
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -192.170125394097
|
||
@ Nuclear repulsion: 81.000000000000
|
||
@ Electronic energy: -273.170125394097
|
||
|
||
@ Final gradient norm: 0.000000242471
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:59 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671
|
||
2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909
|
||
3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429
|
||
4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113
|
||
5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256
|
||
6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275
|
||
7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039
|
||
8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960
|
||
9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960
|
||
10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135
|
||
11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290
|
||
12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290
|
||
13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854
|
||
14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162
|
||
15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162
|
||
16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274
|
||
2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665
|
||
3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513
|
||
4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339
|
||
5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849
|
||
6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829
|
||
7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865
|
||
8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638
|
||
9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638
|
||
10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420
|
||
11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309
|
||
12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309
|
||
13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738
|
||
14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542
|
||
15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542
|
||
16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
|
||
2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
|
||
3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011
|
||
4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
|
||
5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
|
||
6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
|
||
7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
|
||
8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
|
||
|
||
Orbital 8
|
||
1 F :px -2.1010
|
||
2 F :px 1.6853
|
||
3 F :px 0.6513
|
||
4 F :dxz 0.0975
|
||
5 F :dxz -0.6630
|
||
6 F :fxxx -0.2921
|
||
7 F :fxyy -0.2921
|
||
8 F :fxzz 0.6690
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
|
||
2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
|
||
3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011
|
||
4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
|
||
5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
|
||
6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
|
||
7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
|
||
8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
|
||
|
||
Orbital 8
|
||
1 F :py -2.1010
|
||
2 F :py 1.6853
|
||
3 F :py 0.6513
|
||
4 F :dyz 0.0975
|
||
5 F :dyz -0.6630
|
||
6 F :fxxy -0.2921
|
||
7 F :fyyy -0.2921
|
||
8 F :fyzz 0.6690
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0224 -0.4084 0.6857
|
||
2 F :dxy 0.5373 0.3031 -0.2181
|
||
3 F :fxyz -0.0094 0.4393 0.4863
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447
|
||
2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941
|
||
3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598
|
||
4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690
|
||
5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609
|
||
6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452
|
||
7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296
|
||
8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687
|
||
9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687
|
||
10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355
|
||
11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063
|
||
12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063
|
||
13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286
|
||
14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434
|
||
15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434
|
||
16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500
|
||
2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570
|
||
3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651
|
||
4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029
|
||
5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999
|
||
6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613
|
||
7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826
|
||
8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227
|
||
9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227
|
||
10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948
|
||
11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509
|
||
12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509
|
||
13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621
|
||
14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242
|
||
15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242
|
||
16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
|
||
2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
|
||
3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
|
||
4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516
|
||
5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
|
||
6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
|
||
7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
|
||
8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
|
||
|
||
Orbital 8
|
||
1 F :px 3.2289
|
||
2 F :px -1.8275
|
||
3 F :px -0.3743
|
||
4 F :dxz -1.8335
|
||
5 F :dxz -1.1895
|
||
6 F :fxxx 0.3017
|
||
7 F :fxyy 0.3017
|
||
8 F :fxzz 1.0880
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
|
||
2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
|
||
3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
|
||
4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516
|
||
5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
|
||
6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
|
||
7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
|
||
8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
|
||
|
||
Orbital 8
|
||
1 F :py 3.2289
|
||
2 F :py -1.8275
|
||
3 F :py -0.3743
|
||
4 F :dyz -1.8335
|
||
5 F :dyz -1.1895
|
||
6 F :fxxy 0.3017
|
||
7 F :fyyy 0.3017
|
||
8 F :fyzz 1.0880
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0168 -0.3829 0.9921
|
||
2 F :dxy 1.3195 1.1490 0.5314
|
||
3 F :fxyz -0.1336 -0.9434 -1.2546
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:59 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -192.6907643800700214
|
||
Iter. 1: Coupled cluster CC2 energy : -192.6907530168359699
|
||
Iter. 2: Coupled cluster CC2 energy : -192.6921818000227518
|
||
Iter. 3: Coupled cluster CC2 energy : -192.6922991552308986
|
||
Iter. 4: Coupled cluster CC2 energy : -192.6922778106718397
|
||
Iter. 5: Coupled cluster CC2 energy : -192.6922796691801523
|
||
Iter. 6: Coupled cluster CC2 energy : -192.6922802428045998
|
||
Iter. 7: Coupled cluster CC2 energy : -192.6922802814027307
|
||
Iter. 8: Coupled cluster CC2 energy : -192.6922802728434760
|
||
|
||
CC2 energy converged to within 0.10D-07 is -192.692280272843
|
||
Final 2-norm of the CC vector function: 6.10079548D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
|
||
Total MP2 energy: -192.6907643801
|
||
|
||
Total CC2 energy: -192.6922802728
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
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 0.7472940859 20.3349064900
|
||
2 0.9241730358 25.1480275550
|
||
3 1.2355905945 33.6221303933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -191.944986186916140
|
||
@@ 1 2 -191.768107236993586
|
||
@@ 1 3 -191.456689678337398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5689 %
|
||
|
||
Double Excitation Contribution : 1.4311 %
|
||
|
||
||T1||/||T2|| : 8.2993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.701431 |
|
||
| 7 7 | 1 1 | 89 | | 0.701431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.033462 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.033462 |
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.034472 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.034472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
Printed all double excitations greater than 0.023925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1464 %
|
||
|
||
Double Excitation Contribution : 2.8536 %
|
||
|
||
||T1||/||T2|| : 5.8347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.678140 |
|
||
| 7 7 | 1 1 | 89 | | 0.678141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038149 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062160 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038146 |
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.049621 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.066981 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.049621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.197126
|
||
|
||
Printed all double excitations greater than 0.033785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6087 %
|
||
|
||
Double Excitation Contribution : 94.3913 %
|
||
|
||
||T1||/||T2|| : 0.2438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.234132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.685966 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.685968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.047366
|
||
|
||
Printed all double excitations greater than 0.194310
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6765980993 18.4111708366
|
||
2 0.7118429346 19.3702315894
|
||
3 1.2733180862 34.6487476653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.015682173514563
|
||
@@ 1 2 -191.980437338286237
|
||
@@ 1 3 -191.418962186634815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 0.1723 %
|
||
|
||
||T1||/||T2|| : 16.6573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.700881 |
|
||
| 7 7 | 1 1 | 89 | | 0.700881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022698 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.015389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199641
|
||
|
||
|
||
Printed all double excitations greater than 0.011985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.3305 %
|
||
|
||
||T1||/||T2|| : 14.8833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.704412 |
|
||
| 7 7 | 1 1 | 89 | | -0.704412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026507 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.021792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199550
|
||
|
||
|
||
Printed all double excitations greater than 0.013408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5283 % / 1.0117 %
|
||
|
||
||T1||/||T2|| : 7.9960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.290050 |
|
||
| 5 5 | 1 2 | 68 | | 0.935768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.029666 |
|
||
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | -0.045826 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.029666 |
|
||
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | -0.045826 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2650248012 7.2116916906
|
||
2 1.2147669772 33.0554909423
|
||
3 1.3835924634 37.6494661110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.427255471644514
|
||
@@ 2 2 -191.477513295638914
|
||
@@ 2 3 -191.308687809463748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9465 %
|
||
|
||
Double Excitation Contribution : 3.0535 %
|
||
|
||
||T1||/||T2|| : 5.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.983196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.037106 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.097139 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.081249 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.034962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.196923
|
||
|
||
Printed all double excitations greater than 0.034948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5210 %
|
||
|
||
Double Excitation Contribution : 8.4790 %
|
||
|
||
||T1||/||T2|| : 3.2854
|
||
|
||
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 | 53 | | -0.954226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.077144 |
|
||
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.059519 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.190068 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.118953 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.072987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2652 %
|
||
|
||
Double Excitation Contribution : 97.7348 %
|
||
|
||
||T1||/||T2|| : 0.1522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.149113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.369187 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.294239 |
|
||
| 7 1 2 7 | 1 4 1 1 | 10 59 | 18416 | 0.848091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.030101
|
||
|
||
Printed all double excitations greater than 0.197722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2453099710 6.6752238724
|
||
2 1.1801610914 32.1138168876
|
||
3 1.3816909931 37.5977244729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.446970301805578
|
||
@@ 2 2 -191.512119181448952
|
||
@@ 2 3 -191.310589279737002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2924 % / 0.6462 %
|
||
|
||
||T1||/||T2|| : 10.2733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.992056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041352 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034583 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.040216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3577 % / 1.0354 %
|
||
|
||
||T1||/||T2|| : 8.4134
|
||
|
||
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 | 53 | | 0.981568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030725 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029251 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.027382 |
|
||
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.029804 |
|
||
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029839 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.048909 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.030271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1870 % / 58.2885 %
|
||
|
||
||T1||/||T2|| : 0.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | -0.638018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.531933 |
|
||
| 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | 0.536755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.128879
|
||
|
||
|
||
Printed all double excitations greater than 0.152938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2650249669 7.2116962004
|
||
2 1.2147670123 33.0554918982
|
||
3 1.3835924071 37.6494645806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.427255305910421
|
||
@@ 3 2 -191.477513260508772
|
||
@@ 3 3 -191.308687865705565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9465 %
|
||
|
||
Double Excitation Contribution : 3.0535 %
|
||
|
||
||T1||/||T2|| : 5.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.983196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.037106 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.081248 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.097139 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.034962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.196923
|
||
|
||
Printed all double excitations greater than 0.034948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5210 %
|
||
|
||
Double Excitation Contribution : 8.4790 %
|
||
|
||
||T1||/||T2|| : 3.2854
|
||
|
||
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 | 56 | | -0.954226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.059521 |
|
||
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.077146 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.118953 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.190068 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.072987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2656 %
|
||
|
||
Double Excitation Contribution : 97.7344 %
|
||
|
||
||T1||/||T2|| : 0.1523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.149126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.294321 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.369232 |
|
||
| 8 2 1 5 | 1 3 2 2 | 4 48 | 17937 | 0.848107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.030104
|
||
|
||
Printed all double excitations greater than 0.197721
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2453099819 6.6752241678
|
||
2 1.1801607370 32.1138072451
|
||
3 1.3816906749 37.5977158142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.446970290951612
|
||
@@ 3 2 -191.512119535802697
|
||
@@ 3 3 -191.310589597937081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2924 % / 0.6462 %
|
||
|
||
||T1||/||T2|| : 10.2733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.992056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.040216 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041353 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3577 % / 1.0354 %
|
||
|
||
||T1||/||T2|| : 8.4133
|
||
|
||
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 | 56 | | -0.981569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.029841 |
|
||
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.029805 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.027381 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.030724 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029251 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.048909 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.030271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1886 % / 58.2830 %
|
||
|
||
||T1||/||T2|| : 0.8428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.638047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.531924 |
|
||
| 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.536724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.128885
|
||
|
||
|
||
Printed all double excitations greater than 0.152933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7394999004 20.1228159121
|
||
2 0.7472939538 20.3349028934
|
||
3 1.2386833216 33.7062877780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.952780372477065
|
||
@@ 4 2 -191.944986319086979
|
||
@@ 4 3 -191.453596951262938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3934 %
|
||
|
||
Double Excitation Contribution : 1.6066 %
|
||
|
||
||T1||/||T2|| : 7.8259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.700626 |
|
||
| 7 6 | 1 1 | 30 | | -0.700626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.030012 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.030012 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030012 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.030012 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.028342 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.028342 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.028342 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198387
|
||
|
||
Printed all double excitations greater than 0.025350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9692 %
|
||
|
||
Double Excitation Contribution : 2.0308 %
|
||
|
||
||T1||/||T2|| : 6.9456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.699294 |
|
||
| 7 6 | 1 1 | 30 | | 0.699294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.028778 |
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.030231 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.036494 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.030231 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036494 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.028723 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.040012 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.040012 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.028723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
Printed all double excitations greater than 0.028501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0785 %
|
||
|
||
Double Excitation Contribution : 99.9215 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.019539 |
|
||
| 7 6 | 1 1 | 30 | | 0.019539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.005605
|
||
|
||
Printed all double excitations greater than 0.199921
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7118429346 19.3702315894
|
||
2 0.7387143014 20.1014386777
|
||
3 1.2386794580 33.7061826449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.980437338286492
|
||
@@ 4 2 -191.953565971409830
|
||
@@ 4 3 -191.453600814833834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.3305 %
|
||
|
||
||T1||/||T2|| : 14.8833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.704412 |
|
||
| 7 6 | 1 1 | 30 | | 0.704412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014798 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014798 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.013572 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.013572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199550
|
||
|
||
|
||
Printed all double excitations greater than 0.013408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 0.4563 %
|
||
|
||
||T1||/||T2|| : 13.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.704302 |
|
||
| 7 6 | 1 1 | 30 | | 0.704302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018227 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018227 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.019825 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.019825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.015237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0005 % / 99.6904 %
|
||
|
||
||T1||/||T2|| : 0.0557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.038723 |
|
||
| 7 6 | 1 1 | 30 | | 0.038723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.998296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.011120
|
||
|
||
|
||
Printed all double excitations greater than 0.199691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
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 0.2391020332 6.5062972912
|
||
2 0.2788408540 7.5876456123
|
||
3 1.3513655372 36.7725268407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.453178239627221
|
||
@@ 5 2 -192.413439418816949
|
||
@@ 5 3 -191.340914735647658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9208 %
|
||
|
||
Double Excitation Contribution : 2.0792 %
|
||
|
||
||T1||/||T2|| : 6.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.699251 |
|
||
| 3 7 | 1 1 | 90 | | 0.699252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033703 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.063216 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033703 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.063216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
Printed all double excitations greater than 0.028839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5693 %
|
||
|
||
Double Excitation Contribution : 2.4307 %
|
||
|
||
||T1||/||T2|| : 6.3357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.697362 |
|
||
| 3 7 | 1 1 | 90 | | 0.697361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050979 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.065325 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050979 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
Printed all double excitations greater than 0.031181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2457 %
|
||
|
||
Double Excitation Contribution : 88.7543 %
|
||
|
||
||T1||/||T2|| : 0.3560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 70 | | 0.289371 |
|
||
| 5 1 | 1 3 | 29 | | 0.162456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.664319 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.664319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.067069
|
||
|
||
Printed all double excitations greater than 0.188419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
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 0.1936473694 5.2694129703
|
||
2 0.2214860901 6.0269430950
|
||
3 1.3063912731 35.5487148605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.498632903432622
|
||
@@ 5 2 -192.470794182738672
|
||
@@ 5 3 -191.385888999755451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1896 % / 0.3462 %
|
||
|
||
||T1||/||T2|| : 13.6240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.703186 |
|
||
| 3 7 | 1 1 | 90 | | 0.703187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020562 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016395 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019431 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016394 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019430 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.4343 %
|
||
|
||
||T1||/||T2|| : 12.8904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.704238 |
|
||
| 3 7 | 1 1 | 90 | | 0.704247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024461 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019831 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024462 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.015469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2973 % / 1.2577 %
|
||
|
||
||T1||/||T2|| : 7.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 70 | | 0.851789 |
|
||
| 5 1 | 1 3 | 29 | | 0.494592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 13 3 1 2 | 13 70 | (-) 6637 | 0.031803 |
|
||
| 5 5 1 5 | 6 3 2 2 | 20 70 | (-) 6644 | 0.031803 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.047387 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.047394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3218857437 8.7589566424
|
||
2 0.4163927645 11.3306234982
|
||
3 1.1917473604 32.4290953064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.370394529185660
|
||
@@ 6 2 -192.275887508301452
|
||
@@ 6 3 -191.500532912394704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7075 %
|
||
|
||
Double Excitation Contribution : 2.2925 %
|
||
|
||
||T1||/||T2|| : 6.5284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.955469 |
|
||
| 1 6 | 2 1 | 54 | | -0.249428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.035359 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071388 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
Printed all double excitations greater than 0.030282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3747 %
|
||
|
||
Double Excitation Contribution : 2.6253 %
|
||
|
||
||T1||/||T2|| : 6.0903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.243638 |
|
||
| 1 6 | 2 1 | 54 | | 0.954614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.037579 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.040577 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077967 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1749 %
|
||
|
||
Double Excitation Contribution : 1.8251 %
|
||
|
||
||T1||/||T2|| : 7.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 55 | | 0.700446 |
|
||
| 4 7 | 1 1 | 66 | | 0.700432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.043082 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.043079 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.043001 |
|
||
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | 0.043079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
Printed all double excitations greater than 0.027019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2930646517 7.9746948364
|
||
2 0.4080312157 11.1030941796
|
||
3 1.1604537396 31.5775525674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.399215621120334
|
||
@@ 6 2 -192.284249057161531
|
||
@@ 6 3 -191.531826533198682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.4507 %
|
||
|
||
||T1||/||T2|| : 12.3815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973091 |
|
||
| 1 6 | 2 1 | 54 | | -0.205109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028623 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022258 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 0.5802 %
|
||
|
||
||T1||/||T2|| : 10.9041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.202005 |
|
||
| 1 6 | 2 1 | 54 | | 0.973110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035936 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029441 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1473 % / 0.3175 %
|
||
|
||
||T1||/||T2|| : 14.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 55 | | 0.696145 |
|
||
| 4 7 | 1 1 | 66 | | -0.695951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.021732 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.016145 |
|
||
| 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | 0.015475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199535
|
||
|
||
|
||
Printed all double excitations greater than 0.013634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3218857650 8.7589572235
|
||
2 0.4163927676 11.3306235808
|
||
3 1.1917471493 32.4290895619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.370394507830667
|
||
@@ 7 2 -192.275887505266269
|
||
@@ 7 3 -191.500533123501441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7075 %
|
||
|
||
Double Excitation Contribution : 2.2925 %
|
||
|
||
||T1||/||T2|| : 6.5284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.955469 |
|
||
| 1 7 | 2 1 | 57 | | -0.249427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.035359 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055785 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
Printed all double excitations greater than 0.030282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3747 %
|
||
|
||
Double Excitation Contribution : 2.6253 %
|
||
|
||
||T1||/||T2|| : 6.0903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.243638 |
|
||
| 1 7 | 2 1 | 57 | | 0.954614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.037579 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.040577 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066075 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1746 %
|
||
|
||
Double Excitation Contribution : 1.8254 %
|
||
|
||
||T1||/||T2|| : 7.3336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 58 | | 0.700436 |
|
||
| 4 6 | 1 1 | 53 | | -0.700440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043078 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043074 |
|
||
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.043085 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
Printed all double excitations greater than 0.027022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2930648374 7.9746998895
|
||
2 0.4080311503 11.1030923997
|
||
3 1.1604536315 31.5775496248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.399215435420672
|
||
@@ 7 2 -192.284249122570770
|
||
@@ 7 3 -191.531826641336920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1973 % / 0.4507 %
|
||
|
||
||T1||/||T2|| : 12.3815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973091 |
|
||
| 1 7 | 2 1 | 57 | | -0.205112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022258 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027928 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 0.5802 %
|
||
|
||
||T1||/||T2|| : 10.9042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.202004 |
|
||
| 1 7 | 2 1 | 57 | | 0.973110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029441 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033245 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 0.3174 %
|
||
|
||
||T1||/||T2|| : 14.6371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 58 | | -0.696049 |
|
||
| 4 6 | 1 1 | 53 | | -0.696049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.021711 |
|
||
| 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.015468 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.016117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199535
|
||
|
||
|
||
Printed all double excitations greater than 0.013632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2391019541 6.5062951390
|
||
2 0.2440028696 6.6396558337
|
||
3 1.3562945276 36.9066514924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.453178318720717
|
||
@@ 8 2 -192.448277403217503
|
||
@@ 8 3 -191.335985745244898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9208 %
|
||
|
||
Double Excitation Contribution : 2.0792 %
|
||
|
||
||T1||/||T2|| : 6.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.699259 |
|
||
| 3 6 | 1 1 | 30 | | 0.699243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.047223 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049693 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047224 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
Printed all double excitations greater than 0.028839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0538 %
|
||
|
||
Double Excitation Contribution : 1.9462 %
|
||
|
||
||T1||/||T2|| : 7.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.699683 |
|
||
| 3 6 | 1 1 | 30 | | -0.699664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043487 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049824 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043489 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
Printed all double excitations greater than 0.027901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0095 %
|
||
|
||
Double Excitation Contribution : 99.9905 %
|
||
|
||
||T1||/||T2|| : 0.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.006340 |
|
||
| 2 7 | 2 1 | 38 | | -0.002464 |
|
||
| 3 6 | 1 1 | 30 | | 0.006340 |
|
||
| 3 6 | 2 1 | 31 | | 0.002463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.707035 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.707105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2214861153 6.0269437813
|
||
2 0.2453644108 6.6767052537
|
||
3 1.3562498359 36.9054353683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.470794157519208
|
||
@@ 8 2 -192.446915862045358
|
||
@@ 8 3 -191.336030436981162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.4343 %
|
||
|
||
||T1||/||T2|| : 12.8905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.704242 |
|
||
| 3 6 | 1 1 | 30 | | 0.704242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021525 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022766 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021525 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.015469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.4901 %
|
||
|
||
||T1||/||T2|| : 12.2190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.704243 |
|
||
| 3 6 | 1 1 | 30 | | 0.704243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023850 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023162 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023850 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.016313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0159 %
|
||
|
||
Double Excitation Contribution (+/-): 83.4667 % / 16.5175 %
|
||
|
||
||T1||/||T2|| : 0.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.004624 |
|
||
| 2 7 | 2 1 | 38 | | -0.005413 |
|
||
| 2 7 | 3 1 | 39 | | 0.005335 |
|
||
| 3 6 | 1 1 | 30 | | -0.004624 |
|
||
| 3 6 | 2 1 | 31 | | 0.005413 |
|
||
| 3 6 | 3 1 | 32 | | -0.005335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.913601 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.287379 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.287379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002520
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -192.6922802728434760
|
||
Iter. 1: Coupled cluster CCSD energy : -192.6846407810762969
|
||
Iter. 2: Coupled cluster CCSD energy : -192.6902326777544090
|
||
Iter. 3: Coupled cluster CCSD energy : -192.6904736794770940
|
||
Iter. 4: Coupled cluster CCSD energy : -192.6903301586384032
|
||
Iter. 5: Coupled cluster CCSD energy : -192.6903233998172880
|
||
Iter. 6: Coupled cluster CCSD energy : -192.6903212442293238
|
||
Iter. 7: Coupled cluster CCSD energy : -192.6903204538538716
|
||
Iter. 8: Coupled cluster CCSD energy : -192.6903203969779383
|
||
Iter. 9: Coupled cluster CCSD energy : -192.6903204480761644
|
||
Iter. 10: Coupled cluster CCSD energy : -192.6903204426044169
|
||
|
||
CCSD energy converged to within 0.10D-07 is -192.690320442604
|
||
Final 2-norm of the CC vector function: 3.58680424D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
|
||
Total RSTAR energy: -192.6922802728
|
||
|
||
Total CCSD energy: -192.6903204426
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
2 9.28633337D-01 2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.28633337D-01-2.34524990D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.74152452
|
||
2 0.92863334
|
||
3 0.92863334
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00234525
|
||
3 -0.00234525
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6626478134 18.0315642469
|
||
2 0.6948177171 18.9069518548
|
||
3 0.7519751886 20.4622857744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.027672629183257
|
||
@@ 1 2 -191.995502725544384
|
||
@@ 1 3 -191.938345253966418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4389 %
|
||
|
||
Double Excitation Contribution : 99.5611 %
|
||
|
||
||T1||/||T2|| : 0.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.046185 |
|
||
| 7 7 | 1 1 | 89 | | -0.046185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.416259 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.416259 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.751237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.013250
|
||
|
||
Printed all double excitations greater than 0.199561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1683 %
|
||
|
||
Double Excitation Contribution : 69.8317 %
|
||
|
||
||T1||/||T2|| : 0.6573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.387949 |
|
||
| 7 7 | 1 1 | 89 | | 0.387949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.485434 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.485434 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.197356 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.201905 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.197356 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.201905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.109851
|
||
|
||
Printed all double excitations greater than 0.167131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.8270 %
|
||
|
||
Double Excitation Contribution : 26.1730 %
|
||
|
||
||T1||/||T2|| : 1.6795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.607059 |
|
||
| 7 7 | 1 1 | 89 | | 0.607059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.116301 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.116301 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.212105 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.145759 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.212105 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.145759 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.204394 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.204394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.171845
|
||
|
||
Printed all double excitations greater than 0.102319
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6668308829 18.1453913576
|
||
2 0.6822061176 18.5637727752
|
||
3 0.6987494691 19.0139402713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.023489559704785
|
||
@@ 1 2 -192.008114325049007
|
||
@@ 1 3 -191.991570973464604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8371 % / 0.1726 %
|
||
|
||
||T1||/||T2|| : 4.8928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.687928 |
|
||
| 7 7 | 1 1 | 89 | | 0.687928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.191265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.195949
|
||
|
||
|
||
Printed all double excitations greater than 0.040049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0254 % / 80.6235 %
|
||
|
||
||T1||/||T2|| : 0.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.310592 |
|
||
| 7 7 | 1 1 | 89 | | 0.310592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.885535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.087980
|
||
|
||
|
||
Printed all double excitations greater than 0.179609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1075 % / 13.1904 %
|
||
|
||
||T1||/||T2|| : 2.5534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.657312 |
|
||
| 7 7 | 1 1 | 89 | | -0.657312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.288543 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.211034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.186228
|
||
|
||
|
||
Printed all double excitations greater than 0.072933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2685917819 7.3087541722
|
||
2 0.7593913127 20.6640887746
|
||
3 0.8521257895 23.1875222542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.421728660731219
|
||
@@ 2 2 -191.930929129939898
|
||
@@ 2 3 -191.838194653069735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6337 %
|
||
|
||
Double Excitation Contribution : 3.3663 %
|
||
|
||
||T1||/||T2|| : 5.3578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.981386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.039090 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.102374 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.075454 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050441 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.036842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution : 99.9919 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.005442 |
|
||
| 1 2 | 2 1 | 23 | | -0.002434 |
|
||
| 2 1 | 1 3 | 15 | | -0.004866 |
|
||
| 5 6 | 2 1 | 53 | | -0.003279 |
|
||
| 5 6 | 3 1 | 54 | | 0.002433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.205816 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.381599 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.330062 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.780617 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.247472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9984 %
|
||
|
||
Double Excitation Contribution : 99.0016 %
|
||
|
||
||T1||/||T2|| : 0.1004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.047416 |
|
||
| 5 6 | 2 1 | 53 | | 0.087351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.244051 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.722085 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.427033 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.292795 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.296721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.019984
|
||
|
||
Printed all double excitations greater than 0.198999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2485417046 6.7631638170
|
||
2 0.6997016411 19.0398501875
|
||
3 0.7544781446 20.5303946719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.441778737971703
|
||
@@ 2 2 -191.990618801534197
|
||
@@ 2 3 -191.935842297959681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2304 % / 0.6910 %
|
||
|
||
||T1||/||T2|| : 10.3693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.991821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.043015 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029358 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.039039 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.020647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0010 %
|
||
|
||
Double Excitation Contribution (+/-): 39.9468 % / 60.0522 %
|
||
|
||
||T1||/||T2|| : 0.0032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.001308 |
|
||
| 2 1 | 1 2 | 8 | | 0.000882 |
|
||
| 2 1 | 1 3 | 15 | | 0.001812 |
|
||
| 5 6 | 3 1 | 54 | | -0.001026 |
|
||
| 6 5 | 1 2 | 45 | | 0.001282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227179 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.553744 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.584622 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.227642 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.399971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.000637
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 57.1388 % / 42.4094 %
|
||
|
||
||T1||/||T2|| : 0.0674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.045094 |
|
||
| 5 6 | 2 1 | 53 | | 0.047931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.287173 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.505664 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.693590 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.305793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.013443
|
||
|
||
|
||
Printed all double excitations greater than 0.199548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2685917816 7.3087541658
|
||
2 0.7593913081 20.6640886498
|
||
3 0.8521257890 23.1875222408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.421728660967347
|
||
@@ 3 2 -191.930929134528583
|
||
@@ 3 3 -191.838194653562795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6337 %
|
||
|
||
Double Excitation Contribution : 3.3663 %
|
||
|
||
||T1||/||T2|| : 5.3578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.981386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.039090 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.075454 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.102374 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.036842 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution : 99.9919 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.005442 |
|
||
| 1 3 | 2 1 | 26 | | -0.002434 |
|
||
| 3 1 | 1 3 | 15 | | -0.004866 |
|
||
| 5 7 | 2 1 | 56 | | -0.003279 |
|
||
| 5 7 | 3 1 | 57 | | 0.002433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.205823 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.330031 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.381568 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.780648 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.247465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9984 %
|
||
|
||
Double Excitation Contribution : 99.0016 %
|
||
|
||
||T1||/||T2|| : 0.1004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.047416 |
|
||
| 5 7 | 2 1 | 56 | | 0.087351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.244056 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.427008 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.722109 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.292770 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.296716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.019984
|
||
|
||
Printed all double excitations greater than 0.198999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2485417010 6.7631637186
|
||
2 0.6997016213 19.0398496505
|
||
3 0.7544781616 20.5303951320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.441778741585921
|
||
@@ 3 2 -191.990618821268868
|
||
@@ 3 3 -191.935842281052857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2304 % / 0.6910 %
|
||
|
||
||T1||/||T2|| : 10.3693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.991821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.039039 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.043015 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.029358 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.020647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0010 %
|
||
|
||
Double Excitation Contribution (+/-): 39.9466 % / 60.0523 %
|
||
|
||
||T1||/||T2|| : 0.0032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.001315 |
|
||
| 3 1 | 1 2 | 8 | | -0.000886 |
|
||
| 3 1 | 1 3 | 15 | | -0.001817 |
|
||
| 5 7 | 3 1 | 57 | | 0.001023 |
|
||
| 7 5 | 1 2 | 45 | | -0.001277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.227918 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.553468 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.584619 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.400246 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.000637
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 57.1388 % / 42.4094 %
|
||
|
||
||T1||/||T2|| : 0.0674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | -0.045094 |
|
||
| 5 7 | 2 1 | 56 | | -0.047931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.505693 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.693590 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.305764 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.287173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.013443
|
||
|
||
|
||
Printed all double excitations greater than 0.199548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6948177376 18.9069524128
|
||
2 0.7199422974 19.5906264622
|
||
3 0.7519751974 20.4622860120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.995502705037950
|
||
@@ 4 2 -191.970378145253079
|
||
@@ 4 3 -191.938345245235297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8816 %
|
||
|
||
Double Excitation Contribution : 81.1184 %
|
||
|
||
||T1||/||T2|| : 0.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.306915 |
|
||
| 7 6 | 1 1 | 30 | | -0.306915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.312265 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.272523 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.495552 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.495552 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.272523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.086906
|
||
|
||
Printed all double excitations greater than 0.180132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.3953 %
|
||
|
||
Double Excitation Contribution : 33.6047 %
|
||
|
||
||T1||/||T2|| : 1.4056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.575473 |
|
||
| 7 6 | 1 1 | 30 | | -0.575473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.283840 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.283840 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.283840 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.283840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.162967
|
||
|
||
Printed all double excitations greater than 0.115939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.1720 %
|
||
|
||
Double Excitation Contribution : 38.8280 %
|
||
|
||
||T1||/||T2|| : 1.2552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.552585 |
|
||
| 7 6 | 1 1 | 30 | | 0.552585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.386143 |
|
||
| 4 1 6 6 | 2 4 1 1 | 54 56 | 12503 | 0.132681 |
|
||
| 4 1 6 6 | 1 5 1 1 | 53 57 | 12570 | 0.132681 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.291918 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.291918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.156425
|
||
|
||
Printed all double excitations greater than 0.124624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6721361484 18.2897549749
|
||
2 0.6822060918 18.5637720753
|
||
3 0.6987495308 19.0139419493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.018184294225307
|
||
@@ 4 2 -192.008114350767698
|
||
@@ 4 3 -191.991570911799357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 79.6278 %
|
||
|
||
||T1||/||T2|| : 0.5042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.317922 |
|
||
| 7 6 | 1 1 | 30 | | -0.317922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.385809 |
|
||
| 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.182213 |
|
||
| 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.182213 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520770 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.090049
|
||
|
||
|
||
Printed all double excitations greater than 0.178581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0254 % / 80.6228 %
|
||
|
||
||T1||/||T2|| : 0.4899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.310597 |
|
||
| 7 6 | 1 1 | 30 | | -0.310597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.408277 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.477254 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.477254 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.408277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.087981
|
||
|
||
|
||
Printed all double excitations greater than 0.179609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1075 % / 13.1904 %
|
||
|
||
||T1||/||T2|| : 2.5534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.657312 |
|
||
| 7 6 | 1 1 | 30 | | 0.657312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.249789 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.249789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.186228
|
||
|
||
|
||
Printed all double excitations greater than 0.072933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2383933280 6.4870124417
|
||
2 0.2783657552 7.5747175161
|
||
3 0.8811378159 23.9769796493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.451927114589978
|
||
@@ 5 2 -192.411954687388203
|
||
@@ 5 3 -191.809182626744274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4414 %
|
||
|
||
Double Excitation Contribution : 2.5586 %
|
||
|
||
||T1||/||T2|| : 6.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.697518 |
|
||
| 3 7 | 1 1 | 90 | | 0.697519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077274 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
Printed all double excitations greater than 0.031991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1952 %
|
||
|
||
Double Excitation Contribution : 2.8048 %
|
||
|
||
||T1||/||T2|| : 5.8867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.695969 |
|
||
| 3 7 | 1 1 | 90 | | 0.695969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.050368 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.075359 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.050369 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.075359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197175
|
||
|
||
Printed all double excitations greater than 0.033495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0852 %
|
||
|
||
Double Excitation Contribution : 99.9148 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 70 | | 0.024972 |
|
||
| 1 5 | 2 2 | 71 | | -0.006043 |
|
||
| 2 6 | 1 1 | 83 | | 0.005972 |
|
||
| 3 7 | 1 1 | 90 | | 0.005971 |
|
||
| 5 1 | 1 3 | 29 | | 0.008909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.562551 |
|
||
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.393994 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.562504 |
|
||
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.393960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.005839
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1926354681 5.2418777339
|
||
2 0.2213388866 6.0229374839
|
||
3 0.8346723421 22.7125897913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.497684974541272
|
||
@@ 5 2 -192.468981556002461
|
||
@@ 5 3 -191.855648100468443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1724 % / 0.3739 %
|
||
|
||
||T1||/||T2|| : 13.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.703075 |
|
||
| 3 7 | 1 1 | 90 | | 0.703075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.020875 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.016267 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022019 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.016267 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022019 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.020875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.4994 %
|
||
|
||
||T1||/||T2|| : 12.6344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.704123 |
|
||
| 3 7 | 1 1 | 90 | | 0.704122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.027510 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022131 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.027510 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0361 % / 99.8276 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 70 | | -0.032214 |
|
||
| 1 5 | 2 2 | 71 | | 0.011311 |
|
||
| 5 1 | 1 3 | 29 | | 0.008957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686689 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.686907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.007384
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3210950258 8.7374401157
|
||
2 0.4160738971 11.3219466740
|
||
3 0.7491822527 20.3862861221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.369225416775521
|
||
@@ 6 2 -192.274246545494151
|
||
@@ 6 3 -191.941138189882224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0871 %
|
||
|
||
Double Excitation Contribution : 2.9129 %
|
||
|
||
||T1||/||T2|| : 5.7732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.953432 |
|
||
| 1 6 | 2 1 | 54 | | -0.244521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.035174 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.061391 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.037236 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.077531 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197066
|
||
|
||
Printed all double excitations greater than 0.034135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6790 %
|
||
|
||
Double Excitation Contribution : 3.3210 %
|
||
|
||
||T1||/||T2|| : 5.3955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.233933 |
|
||
| 1 6 | 2 1 | 54 | | 0.953288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.059259 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.067437 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.088745 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.064445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196651
|
||
|
||
Printed all double excitations greater than 0.036447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3554 %
|
||
|
||
Double Excitation Contribution : 99.6446 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.056768 |
|
||
| 1 6 | 2 1 | 54 | | 0.014326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.709428 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.649658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.011923
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2924943924 7.9591772901
|
||
2 0.4078753796 11.0988536634
|
||
3 0.7246226405 19.7179850774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.397826050233135
|
||
@@ 6 2 -192.282445063028234
|
||
@@ 6 3 -191.965697802123657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5393 %
|
||
|
||
||T1||/||T2|| : 11.8736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973040 |
|
||
| 1 6 | 2 1 | 54 | | -0.203652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.019879 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032910 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019633 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.016785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.7309 %
|
||
|
||
||T1||/||T2|| : 10.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.973246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031579 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029790 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038506 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024671 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033338 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.027592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1743 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3745 % / 86.4513 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.038824 |
|
||
| 2 5 | 1 2 | 46 | | 0.011151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.527430 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.358981 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.726494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.008349
|
||
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3210950258 8.7374401154
|
||
2 0.4160738970 11.3219466722
|
||
3 0.7491822528 20.3862861249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.369225416786321
|
||
@@ 7 2 -192.274246545559436
|
||
@@ 7 3 -191.941138189779139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0871 %
|
||
|
||
Double Excitation Contribution : 2.9129 %
|
||
|
||
||T1||/||T2|| : 5.7732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.953432 |
|
||
| 1 7 | 2 1 | 57 | | -0.244521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.035174 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.061391 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.037236 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053033 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.077531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197066
|
||
|
||
Printed all double excitations greater than 0.034135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6790 %
|
||
|
||
Double Excitation Contribution : 3.3210 %
|
||
|
||
||T1||/||T2|| : 5.3955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.233933 |
|
||
| 1 7 | 2 1 | 57 | | 0.953288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.059259 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.067437 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.064445 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.088745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196651
|
||
|
||
Printed all double excitations greater than 0.036447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3554 %
|
||
|
||
Double Excitation Contribution : 99.6446 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.056768 |
|
||
| 1 7 | 2 1 | 57 | | 0.014326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.709428 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.649658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.011923
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2924943928 7.9591773026
|
||
2 0.4078753779 11.0988536176
|
||
3 0.7246226383 19.7179850171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.397826049773414
|
||
@@ 7 2 -192.282445064712704
|
||
@@ 7 3 -191.965697804339726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5393 %
|
||
|
||
||T1||/||T2|| : 11.8736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973040 |
|
||
| 1 7 | 2 1 | 57 | | -0.203652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.019879 |
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019633 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028204 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.016785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.7309 %
|
||
|
||
||T1||/||T2|| : 10.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.973246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.027592 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031579 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029789 |
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024671 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033338 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1743 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3745 % / 86.4513 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.038824 |
|
||
| 3 5 | 1 2 | 46 | | 0.011151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.358981 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.527369 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.726554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.008349
|
||
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2383933279 6.4870124380
|
||
2 0.2434389007 6.6243094581
|
||
3 0.8418276296 22.9072950680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.451927114725208
|
||
@@ 8 2 -192.446881541921016
|
||
@@ 8 3 -191.848492812990997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4414 %
|
||
|
||
Double Excitation Contribution : 2.5586 %
|
||
|
||
||T1||/||T2|| : 6.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.697518 |
|
||
| 3 6 | 1 1 | 30 | | 0.697518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.049921 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.059153 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049921 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
Printed all double excitations greater than 0.031991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6728 %
|
||
|
||
Double Excitation Contribution : 2.3272 %
|
||
|
||
||T1||/||T2|| : 6.4784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.698284 |
|
||
| 3 6 | 1 1 | 30 | | -0.698284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045627 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059258 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045627 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
Printed all double excitations greater than 0.030510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0340 %
|
||
|
||
Double Excitation Contribution : 99.9660 %
|
||
|
||
||T1||/||T2|| : 0.0185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.012813 |
|
||
| 3 6 | 1 1 | 30 | | 0.012813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.686821 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.686849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.003691
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2213388853 6.0229374495
|
||
2 0.2451639100 6.6712493505
|
||
3 0.8026316006 21.8407168640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.468981557269160
|
||
@@ 8 2 -192.445156532564852
|
||
@@ 8 3 -191.887688841967474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.4994 %
|
||
|
||
||T1||/||T2|| : 12.6344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.704122 |
|
||
| 3 6 | 1 1 | 30 | | 0.704122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023603 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026038 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023603 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.026038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 0.5693 %
|
||
|
||
||T1||/||T2|| : 11.8633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.704073 |
|
||
| 3 6 | 1 1 | 30 | | 0.704073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025514 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025947 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025514 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.016799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0737 %
|
||
|
||
Double Excitation Contribution (+/-): 84.3948 % / 15.5315 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.018945 |
|
||
| 3 6 | 1 1 | 30 | | 0.018945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.898967 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.228644 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.228644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.005428
|
||
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -192.6903204426044169
|
||
Iter. 1: Coupled cluster CC3 energy : -192.7000209990607402
|
||
Iter. 2: Coupled cluster CC3 energy : -192.6998535368692842
|
||
Iter. 3: Coupled cluster CC3 energy : -192.7001757425547055
|
||
Iter. 4: Coupled cluster CC3 energy : -192.7002064586119729
|
||
Iter. 5: Coupled cluster CC3 energy : -192.7001827589012635
|
||
Iter. 6: Coupled cluster CC3 energy : -192.7001876227911339
|
||
Iter. 7: Coupled cluster CC3 energy : -192.7001874344948362
|
||
Iter. 8: Coupled cluster CC3 energy : -192.7001872692727034
|
||
Iter. 9: Coupled cluster CC3 energy : -192.7001873048896528
|
||
Iter. 10: Coupled cluster CC3 energy : -192.7001872978615040
|
||
|
||
CC3 energy converged to within 0.10D-07 is -192.700187297862
|
||
Final 2-norm of the CC vector function: 3.75351986D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
|
||
Total RSTAR energy: -192.6903204426
|
||
|
||
Total CC3 energy: -192.7001872979
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4913938075 13.3715056943
|
||
2 0.5357391334 14.5782033951
|
||
3 0.5879227889 15.9981928936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.208793490362098
|
||
@@ 1 2 -192.164448164465711
|
||
@@ 1 3 -192.112264508994713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0537 %
|
||
|
||
Double Excitation Contribution : 99.9463 %
|
||
|
||
||T1||/||T2|| : 0.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.016058 |
|
||
| 7 7 | 1 1 | 89 | | -0.016058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.366645 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.366645 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.822642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.004634
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5304 %
|
||
|
||
Double Excitation Contribution : 97.4696 %
|
||
|
||
||T1||/||T2|| : 0.1611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.112247 |
|
||
| 7 7 | 1 1 | 89 | | 0.112247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533306 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533306 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276737 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.249607 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276737 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.249607 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.224523 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.224523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.031814
|
||
|
||
Printed all double excitations greater than 0.197453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2067 %
|
||
|
||
Double Excitation Contribution : 98.7933 %
|
||
|
||
||T1||/||T2|| : 0.1105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.075422 |
|
||
| 7 7 | 1 1 | 89 | | -0.075422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.405915 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.467816 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.405915 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.269296 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.234040 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.269296 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.234040 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.256824 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.256824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.021970
|
||
|
||
Printed all double excitations greater than 0.198790
|
||
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= 0.587923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499162 13.582877
|
||
2 0.543016 14.776229
|
||
3 0.596233 16.224331
|
||
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= 0.596233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.498791 13.572800
|
||
2 0.542671 14.766834
|
||
3 0.595839 16.213595
|
||
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= 0.595839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.498808 13.573260
|
||
2 0.542687 14.767264
|
||
3 0.595856 16.214076
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.104330941957130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0619 %
|
||
|
||
Double Excitation Contribution : 99.9381 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.017262 |
|
||
| 7 7 | 1 1 | 89 | | -0.017262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370437 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370437 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.818535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.004975
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6579 %
|
||
|
||
Double Excitation Contribution : 97.3421 %
|
||
|
||
||T1||/||T2|| : 0.1652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.115045 |
|
||
| 7 7 | 1 1 | 89 | | 0.115045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533211 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533211 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276393 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250071 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276393 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250071 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222752 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.032606
|
||
|
||
Printed all double excitations greater than 0.197324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2176 %
|
||
|
||
Double Excitation Contribution : 98.7824 %
|
||
|
||
||T1||/||T2|| : 0.1110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.075759 |
|
||
| 7 7 | 1 1 | 89 | | -0.075759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.397354 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.439114 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.397354 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276790 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.239494 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.276790 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.239494 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.273514 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.273514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.022069
|
||
|
||
Printed all double excitations greater than 0.198779
|
||
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= 0.542687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501142 13.636756
|
||
2 0.544875 14.826795
|
||
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= 0.544875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501054 13.634374
|
||
2 0.544790 14.824498
|
||
|
||
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -192.155397007464188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0645 %
|
||
|
||
Double Excitation Contribution : 99.9355 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.017629 |
|
||
| 7 7 | 1 1 | 89 | | -0.017629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.371538 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.371538 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.817298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.005079
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6964 %
|
||
|
||
Double Excitation Contribution : 97.3036 %
|
||
|
||
||T1||/||T2|| : 0.1665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.115876 |
|
||
| 7 7 | 1 1 | 89 | | 0.115876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.533168 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.533168 |
|
||
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.276286 |
|
||
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | 0.250193 |
|
||
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.276286 |
|
||
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.250193 |
|
||
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | 0.222278 |
|
||
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.222278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.032842
|
||
|
||
Printed all double excitations greater than 0.197285
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502904 13.684705
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502832 13.682749
|
||
|
||
Converged root to diff. 0.000072 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -192.197355523563914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0666 %
|
||
|
||
Double Excitation Contribution : 99.9334 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.017917 |
|
||
| 7 7 | 1 1 | 89 | | -0.017917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.372390 |
|
||
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.372390 |
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.816335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.005161
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.698749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5099832814 13.8773510096
|
||
2 0.5146839020 14.0052614038
|
||
3 0.5509284565 14.9915259020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.190204016505305
|
||
@@ 1 2 -192.185503395870001
|
||
@@ 1 3 -192.149258841360592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6486 %
|
||
|
||
||T1||/||T2|| : 0.0591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.041581 |
|
||
| 7 7 | 1 1 | 89 | | 0.041581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.011793
|
||
|
||
|
||
Printed all double excitations greater than 0.199652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2517 %
|
||
|
||
Double Excitation Contribution (+/-): 95.6111 % / 0.1372 %
|
||
|
||
||T1||/||T2|| : 0.2107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.144857 |
|
||
| 7 7 | 1 1 | 89 | | -0.144857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.973875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.041239
|
||
|
||
|
||
Printed all double excitations greater than 0.195702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1303 % / 92.4477 %
|
||
|
||
||T1||/||T2|| : 0.2831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.192228 |
|
||
| 7 7 | 1 1 | 89 | | 0.192228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.956135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.054487
|
||
|
||
|
||
Printed all double excitations greater than 0.192435
|
||
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= 0.550928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516716 14.060553
|
||
2 0.522787 14.225760
|
||
3 0.558400 15.194849
|
||
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= 0.558400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516392 14.051750
|
||
2 0.522400 14.215219
|
||
3 0.558043 15.185121
|
||
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= 0.558043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516408 14.052172
|
||
2 0.522418 14.215709
|
||
3 0.558059 15.185565
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.142128052197762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6424 %
|
||
|
||
||T1||/||T2|| : 0.0596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.041957 |
|
||
| 7 7 | 1 1 | 89 | | 0.041957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.011899
|
||
|
||
|
||
Printed all double excitations greater than 0.199646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6056 %
|
||
|
||
Double Excitation Contribution (+/-): 95.2561 % / 0.1384 %
|
||
|
||
||T1||/||T2|| : 0.2197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.150766 |
|
||
| 7 7 | 1 1 | 89 | | -0.150766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.042921
|
||
|
||
|
||
Printed all double excitations greater than 0.195340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 91.9164 %
|
||
|
||
||T1||/||T2|| : 0.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.198978 |
|
||
| 7 7 | 1 1 | 89 | | 0.198978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.953295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.056399
|
||
|
||
|
||
Printed all double excitations greater than 0.191883
|
||
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= 0.522418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517934 14.093693
|
||
2 0.524246 14.265459
|
||
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= 0.524246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517856 14.091589
|
||
2 0.524156 14.263018
|
||
|
||
Converged root to diff. 0.000090 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -192.176031016978442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6405 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.042067 |
|
||
| 7 7 | 1 1 | 89 | | 0.042067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.011930
|
||
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 95.1644 % / 0.1387 %
|
||
|
||
||T1||/||T2|| : 0.2220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.152255 |
|
||
| 7 7 | 1 1 | 89 | | -0.152255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.971476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.043345
|
||
|
||
|
||
Printed all double excitations greater than 0.195247
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518127 14.098953
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518116 14.098643
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -192.182071701077774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6399 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.042101 |
|
||
| 7 7 | 1 1 | 89 | | 0.042101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.990417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.011940
|
||
|
||
|
||
Printed all double excitations greater than 0.199643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2689999179 7.3198601185
|
||
2 0.5638030557 15.3418615663
|
||
3 0.6682583207 18.1842339169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.431187379957152
|
||
@@ 2 2 -192.136384242200705
|
||
@@ 2 3 -192.031928977132225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1110 %
|
||
|
||
Double Excitation Contribution : 4.8890 %
|
||
|
||
||T1||/||T2|| : 4.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.973478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.118882 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090814 |
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.048470 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074378 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.059149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195050
|
||
|
||
Printed all double excitations greater than 0.044222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0545 %
|
||
|
||
Double Excitation Contribution : 99.9455 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.022195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.206026 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.271175 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.442941 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782092 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.234031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.004668
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7904 %
|
||
|
||
Double Excitation Contribution : 99.2096 %
|
||
|
||
||T1||/||T2|| : 0.0893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.069114 |
|
||
| 5 6 | 2 1 | 53 | | 0.055162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.243596 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.668348 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.420282 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.373863 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.329840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.017781
|
||
|
||
Printed all double excitations greater than 0.199208
|
||
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= 0.668258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268762 7.313381
|
||
2 0.574163 15.623775
|
||
3 0.677759 18.442749
|
||
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= 0.677759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268772 7.313653
|
||
2 0.573665 15.610208
|
||
3 0.677300 18.430274
|
||
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= 0.677300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268771 7.313629
|
||
2 0.573688 15.610852
|
||
3 0.677322 18.430874
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.022865134522846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2316 %
|
||
|
||
Double Excitation Contribution : 4.7684 %
|
||
|
||
||T1||/||T2|| : 4.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.974105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117950 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089823 |
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.047166 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072491 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.195173
|
||
|
||
Printed all double excitations greater than 0.043673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0443 %
|
||
|
||
Double Excitation Contribution : 99.9557 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.004633 |
|
||
| 5 6 | 1 1 | 52 | | 0.019803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.207492 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.279801 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.433469 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782615 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.236959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.004209
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7811 %
|
||
|
||
Double Excitation Contribution : 99.2189 %
|
||
|
||
||T1||/||T2|| : 0.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.067426 |
|
||
| 5 6 | 2 1 | 53 | | 0.056388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.242588 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.672388 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.422051 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.369651 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.326711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.017675
|
||
|
||
Printed all double excitations greater than 0.199217
|
||
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= 0.573688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268656 7.310503
|
||
2 0.578936 15.753654
|
||
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= 0.578936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268665 7.310738
|
||
2 0.578681 15.746719
|
||
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= 0.578681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268664 7.310725
|
||
2 0.578693 15.747043
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.121494088763683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2918 %
|
||
|
||
Double Excitation Contribution : 4.7082 %
|
||
|
||
||T1||/||T2|| : 4.4988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.974418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043435 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.117451 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.089297 |
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.046527 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.071561 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.056073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.195235
|
||
|
||
Printed all double excitations greater than 0.043397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0399 %
|
||
|
||
Double Excitation Contribution : 99.9601 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.004643 |
|
||
| 5 6 | 1 1 | 52 | | 0.018680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.208090 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.284024 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.428864 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.782822 |
|
||
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.238299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.003996
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268378 7.302943
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268378 7.302932
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -192.431809486829678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4405 %
|
||
|
||
Double Excitation Contribution : 4.5595 %
|
||
|
||
||T1||/||T2|| : 4.5752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.975191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043063 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.116186 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.087989 |
|
||
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.044961 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.069196 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2500983383 6.8055219738
|
||
2 0.5268129841 14.3353105160
|
||
3 0.5733088958 15.6005286339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.450088959559508
|
||
@@ 2 2 -192.173374313801844
|
||
@@ 2 3 -192.126878402086447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3419 % / 0.9940 %
|
||
|
||
||T1||/||T2|| : 8.5938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.989599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050691 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035896 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046475 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.023172 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.032096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution (+/-): 56.8986 % / 43.0818 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.012924 |
|
||
| 5 6 | 2 1 | 53 | | 0.003786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248843 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.456550 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.708145 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217677 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.341849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.002796
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6091 %
|
||
|
||
Double Excitation Contribution (+/-): 42.0880 % / 57.3029 %
|
||
|
||
||T1||/||T2|| : 0.0783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.072437 |
|
||
| 5 6 | 2 1 | 53 | | 0.026550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.220242 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.527590 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.606968 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.199777 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.427879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.015608
|
||
|
||
|
||
Printed all double excitations greater than 0.199390
|
||
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= 0.573309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249816 6.797829
|
||
2 0.535005 14.558222
|
||
3 0.582049 15.838366
|
||
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= 0.582049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249845 6.798620
|
||
2 0.534634 14.548126
|
||
3 0.581653 15.827594
|
||
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= 0.581653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249843 6.798583
|
||
2 0.534651 14.548584
|
||
3 0.581671 15.828083
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.118515946738256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3321 % / 0.9708 %
|
||
|
||
||T1||/||T2|| : 8.7037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.989775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050227 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035433 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.046036 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0156 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4780 % / 44.5064 %
|
||
|
||
||T1||/||T2|| : 0.0125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.002517 |
|
||
| 5 6 | 1 1 | 52 | | 0.011404 |
|
||
| 5 6 | 2 1 | 53 | | 0.003588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248353 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.464230 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.698198 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219209 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.348014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.002500
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 43.4996 % / 55.9187 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.070176 |
|
||
| 5 6 | 2 1 | 53 | | 0.027423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.227169 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.523294 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.615788 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.421918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.015254
|
||
|
||
|
||
Printed all double excitations greater than 0.199417
|
||
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= 0.534651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249759 6.796290
|
||
2 0.536619 14.602156
|
||
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= 0.536619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249766 6.796472
|
||
2 0.536538 14.599948
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.163649071573758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 0.9664 %
|
||
|
||
||T1||/||T2|| : 8.7252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.989808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050128 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035336 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045932 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0148 %
|
||
|
||
Double Excitation Contribution (+/-): 55.1394 % / 44.8458 %
|
||
|
||
||T1||/||T2|| : 0.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.002496 |
|
||
| 5 6 | 1 1 | 52 | | 0.011049 |
|
||
| 5 6 | 2 1 | 53 | | 0.003539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.248116 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.466025 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.695849 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.219620 |
|
||
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.349492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.002431
|
||
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249419 6.787026
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249418 6.787000
|
||
|
||
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 -192.450769635595350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3186 % / 0.9380 %
|
||
|
||
||T1||/||T2|| : 8.8643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.990022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049544 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034773 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045374 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2689999179 7.3198601190
|
||
2 0.5638030551 15.3418615523
|
||
3 0.6682583207 18.1842339152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.431187379942202
|
||
@@ 3 2 -192.136384242714769
|
||
@@ 3 3 -192.031928977192905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1110 %
|
||
|
||
Double Excitation Contribution : 4.8890 %
|
||
|
||
||T1||/||T2|| : 4.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.973478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090814 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.118882 |
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.048470 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.059149 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195050
|
||
|
||
Printed all double excitations greater than 0.044222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0545 %
|
||
|
||
Double Excitation Contribution : 99.9455 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.022195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.206027 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.442938 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.271172 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782096 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.234030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.004668
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7904 %
|
||
|
||
Double Excitation Contribution : 99.2096 %
|
||
|
||
||T1||/||T2|| : 0.0893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.069114 |
|
||
| 5 7 | 2 1 | 56 | | 0.055162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.243601 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.420260 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.668371 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.373840 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.329835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.017781
|
||
|
||
Printed all double excitations greater than 0.199208
|
||
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= 0.668258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268762 7.313381
|
||
2 0.574163 15.623775
|
||
3 0.677759 18.442749
|
||
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= 0.677759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268772 7.313653
|
||
2 0.573665 15.610208
|
||
3 0.677300 18.430274
|
||
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= 0.677300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268771 7.313629
|
||
2 0.573688 15.610852
|
||
3 0.677322 18.430874
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.022865134567610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2316 %
|
||
|
||
Double Excitation Contribution : 4.7684 %
|
||
|
||
||T1||/||T2|| : 4.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.974105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089823 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117950 |
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.047166 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057069 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.195173
|
||
|
||
Printed all double excitations greater than 0.043673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0443 %
|
||
|
||
Double Excitation Contribution : 99.9557 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.004633 |
|
||
| 5 7 | 1 1 | 55 | | 0.019803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.207492 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.433469 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.279801 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782615 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.236959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.004209
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7811 %
|
||
|
||
Double Excitation Contribution : 99.2189 %
|
||
|
||
||T1||/||T2|| : 0.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.067426 |
|
||
| 5 7 | 2 1 | 56 | | 0.056388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.242593 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.422031 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.672409 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.369631 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.326706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.017675
|
||
|
||
Printed all double excitations greater than 0.199217
|
||
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= 0.573688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268656 7.310503
|
||
2 0.578936 15.753654
|
||
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= 0.578936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268665 7.310738
|
||
2 0.578681 15.746719
|
||
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= 0.578681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268664 7.310725
|
||
2 0.578693 15.747043
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.121494088776700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2918 %
|
||
|
||
Double Excitation Contribution : 4.7082 %
|
||
|
||
||T1||/||T2|| : 4.4988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.974418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043435 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.089297 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.117451 |
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.046527 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.056073 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.071561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.195235
|
||
|
||
Printed all double excitations greater than 0.043397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0399 %
|
||
|
||
Double Excitation Contribution : 99.9601 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.004643 |
|
||
| 5 7 | 1 1 | 55 | | 0.018680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.208090 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.428864 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.284024 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.782822 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.238299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.003996
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268378 7.302943
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268378 7.302932
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -192.431809486829508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4405 %
|
||
|
||
Double Excitation Contribution : 4.5595 %
|
||
|
||
||T1||/||T2|| : 4.5752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.975191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043063 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.087989 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.116186 |
|
||
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.044961 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053616 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.069196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2500983404 6.8055220322
|
||
2 0.5268129816 14.3353104482
|
||
3 0.5733088908 15.6005284974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.450088957413982
|
||
@@ 3 2 -192.173374316293319
|
||
@@ 3 3 -192.126878407104186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3419 % / 0.9940 %
|
||
|
||
||T1||/||T2|| : 8.5938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.989599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046475 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050691 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035896 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.032094 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.023172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution (+/-): 56.8986 % / 43.0818 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | -0.012924 |
|
||
| 5 7 | 2 1 | 56 | | -0.003788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.217811 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.456414 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.708144 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.341987 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.002796
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 42.0880 % / 57.3030 %
|
||
|
||
||T1||/||T2|| : 0.0783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | -0.072436 |
|
||
| 5 7 | 2 1 | 56 | | -0.026550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.199648 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.527717 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.606969 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.427752 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.220240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.015608
|
||
|
||
|
||
Printed all double excitations greater than 0.199390
|
||
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= 0.573309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249816 6.797829
|
||
2 0.535005 14.558222
|
||
3 0.582049 15.838366
|
||
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= 0.582049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249845 6.798620
|
||
2 0.534634 14.548126
|
||
3 0.581653 15.827594
|
||
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= 0.581653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249843 6.798582
|
||
2 0.534651 14.548584
|
||
3 0.581671 15.828083
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.118515950174213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3321 % / 0.9708 %
|
||
|
||
||T1||/||T2|| : 8.7036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.989775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.046037 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050227 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035432 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0156 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4780 % / 44.5064 %
|
||
|
||
||T1||/||T2|| : 0.0125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.002517 |
|
||
| 5 7 | 1 1 | 55 | | -0.011404 |
|
||
| 5 7 | 2 1 | 56 | | -0.003588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219277 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.464163 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.698198 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.348078 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.002500
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 43.4997 % / 55.9186 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | -0.070177 |
|
||
| 5 7 | 2 1 | 56 | | -0.027423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.523591 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.615789 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.421611 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.227171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.015254
|
||
|
||
|
||
Printed all double excitations greater than 0.199417
|
||
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= 0.534651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249759 6.796290
|
||
2 0.536619 14.602156
|
||
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= 0.536619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249766 6.796471
|
||
2 0.536538 14.599948
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.163649072700252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 0.9664 %
|
||
|
||
||T1||/||T2|| : 8.7252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.989808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045933 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050128 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035336 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.031031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0148 %
|
||
|
||
Double Excitation Contribution (+/-): 55.1395 % / 44.8458 %
|
||
|
||
||T1||/||T2|| : 0.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.002496 |
|
||
| 5 7 | 1 1 | 55 | | -0.011050 |
|
||
| 5 7 | 2 1 | 56 | | -0.003539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.219636 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.466008 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.695850 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.349509 |
|
||
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.248116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.002431
|
||
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249419 6.787026
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249418 6.787000
|
||
|
||
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 -192.450769636384024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3186 % / 0.9380 %
|
||
|
||
||T1||/||T2|| : 8.8643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.990022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045374 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049544 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034773 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5357388645 14.5781960770
|
||
2 0.5793787280 15.7656971702
|
||
3 0.6186052537 16.8331052318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.164448433401986
|
||
@@ 4 2 -192.120808569880836
|
||
@@ 4 3 -192.081582044197461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3797 %
|
||
|
||
Double Excitation Contribution : 98.6203 %
|
||
|
||
||T1||/||T2|| : 0.1183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.082884 |
|
||
| 7 6 | 1 1 | 30 | | -0.082884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408666 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.227991 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.559599 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.559599 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.227991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.023492
|
||
|
||
Printed all double excitations greater than 0.198616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9525 %
|
||
|
||
Double Excitation Contribution : 97.0475 %
|
||
|
||
||T1||/||T2|| : 0.1744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.121288 |
|
||
| 7 6 | 1 1 | 30 | | -0.121288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488639 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488639 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488639 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.034366
|
||
|
||
Printed all double excitations greater than 0.197025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1751 %
|
||
|
||
Double Excitation Contribution : 98.8249 %
|
||
|
||
||T1||/||T2|| : 0.1090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.076543 |
|
||
| 7 6 | 1 1 | 30 | | -0.076543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.209353 |
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.334468 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.623769 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.623769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.021680
|
||
|
||
Printed all double excitations greater than 0.198821
|
||
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= 0.618605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541722 14.741011
|
||
2 0.585879 15.942574
|
||
3 0.624574 16.995515
|
||
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= 0.624574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541467 14.734065
|
||
2 0.585601 15.935023
|
||
3 0.624320 16.988600
|
||
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= 0.624320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541478 14.734362
|
||
2 0.585613 15.935345
|
||
3 0.624330 16.988894
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.075856895243135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4373 %
|
||
|
||
Double Excitation Contribution : 98.5627 %
|
||
|
||
||T1||/||T2|| : 0.1208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.084598 |
|
||
| 7 6 | 1 1 | 30 | | -0.084598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408487 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229109 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558713 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558713 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.023977
|
||
|
||
Printed all double excitations greater than 0.198558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1414 %
|
||
|
||
Double Excitation Contribution : 96.8586 %
|
||
|
||
||T1||/||T2|| : 0.1801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.125111 |
|
||
| 7 6 | 1 1 | 30 | | -0.125111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.488105 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.488105 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.488105 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.488105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.035448
|
||
|
||
Printed all double excitations greater than 0.196833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2995 %
|
||
|
||
Double Excitation Contribution : 98.7005 %
|
||
|
||
||T1||/||T2|| : 0.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.080497 |
|
||
| 7 6 | 1 1 | 30 | | -0.080497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.327685 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.628060 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.628060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.022799
|
||
|
||
Printed all double excitations greater than 0.198696
|
||
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= 0.585613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543114 14.778873
|
||
2 0.587385 15.983550
|
||
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= 0.587385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543040 14.776861
|
||
2 0.587304 15.981368
|
||
|
||
Converged root to diff. 0.000080 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -192.112882812331293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4520 %
|
||
|
||
Double Excitation Contribution : 98.5480 %
|
||
|
||
||T1||/||T2|| : 0.1214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.085031 |
|
||
| 7 6 | 1 1 | 30 | | -0.085031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408491 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229244 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558512 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558512 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.024100
|
||
|
||
Printed all double excitations greater than 0.198543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1918 %
|
||
|
||
Double Excitation Contribution : 96.8082 %
|
||
|
||
||T1||/||T2|| : 0.1816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.126110 |
|
||
| 7 6 | 1 1 | 30 | | -0.126110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.487960 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487960 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.487960 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.487960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.035731
|
||
|
||
Printed all double excitations greater than 0.196782
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544862 14.826439
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544788 14.824429
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -192.155399524707292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4727 %
|
||
|
||
Double Excitation Contribution : 98.5273 %
|
||
|
||
||T1||/||T2|| : 0.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.085637 |
|
||
| 7 6 | 1 1 | 30 | | -0.085637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.408327 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.229723 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.558240 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.558240 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.229723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.024271
|
||
|
||
Printed all double excitations greater than 0.198522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.698750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5016228053 13.6498508840
|
||
2 0.5099832785 13.8773509314
|
||
3 0.5509284532 14.9915258132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.198564492542829
|
||
@@ 4 2 -192.190204019381042
|
||
@@ 4 3 -192.149258844626161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0823 % / 97.7068 %
|
||
|
||
||T1||/||T2|| : 0.1504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.104847 |
|
||
| 7 6 | 1 1 | 30 | | -0.104847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444621 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.576325 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.576325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.029738
|
||
|
||
|
||
Printed all double excitations greater than 0.197777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6486 %
|
||
|
||
||T1||/||T2|| : 0.0591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.041581 |
|
||
| 7 6 | 1 1 | 30 | | -0.041581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.495731 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.494878 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.494878 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.495731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.011793
|
||
|
||
|
||
Printed all double excitations greater than 0.199652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1303 % / 92.4477 %
|
||
|
||
||T1||/||T2|| : 0.2831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.192228 |
|
||
| 7 6 | 1 1 | 30 | | -0.192228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.482976 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.473159 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.473159 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.482976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.054487
|
||
|
||
|
||
Printed all double excitations greater than 0.192435
|
||
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= 0.550928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508446 13.835517
|
||
2 0.516716 14.060553
|
||
3 0.558400 15.194849
|
||
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= 0.558400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508120 13.826655
|
||
2 0.516392 14.051750
|
||
3 0.558043 15.185121
|
||
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= 0.558043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508136 13.827077
|
||
2 0.516408 14.052172
|
||
3 0.558059 15.185565
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.142128052192930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0837 % / 97.6324 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.106568 |
|
||
| 7 6 | 1 1 | 30 | | -0.106568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444884 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575286 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
|
||
Printed all single excitations greater than 0.030225
|
||
|
||
|
||
Printed all double excitations greater than 0.197703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6424 %
|
||
|
||
||T1||/||T2|| : 0.0596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.041957 |
|
||
| 7 6 | 1 1 | 30 | | -0.041957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.496990 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493471 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493471 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.496990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.011899
|
||
|
||
|
||
Printed all double excitations greater than 0.199646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 91.9164 %
|
||
|
||
||T1||/||T2|| : 0.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.198978 |
|
||
| 7 6 | 1 1 | 30 | | -0.198978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.480520 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.472775 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.472775 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.480520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.056399
|
||
|
||
|
||
Printed all double excitations greater than 0.191883
|
||
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= 0.516408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509937 13.876079
|
||
2 0.518189 14.100636
|
||
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= 0.518189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509861 13.874036
|
||
2 0.518114 14.098595
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -192.182073467061855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0839 % / 97.6125 %
|
||
|
||
||T1||/||T2|| : 0.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.107027 |
|
||
| 7 6 | 1 1 | 30 | | -0.107027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444913 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575063 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.030355
|
||
|
||
|
||
Printed all double excitations greater than 0.197683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 99.6387 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.042171 |
|
||
| 7 6 | 1 1 | 30 | | -0.042171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.497066 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.493343 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.493343 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.497066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.011960
|
||
|
||
|
||
Printed all double excitations greater than 0.199642
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510212 13.883586
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510198 13.883185
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -192.189989607203472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0839 % / 97.6112 %
|
||
|
||
||T1||/||T2|| : 0.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.107058 |
|
||
| 7 6 | 1 1 | 30 | | -0.107058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.444916 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.575043 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.575043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.030364
|
||
|
||
|
||
Printed all double excitations greater than 0.197682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2394736002 6.5164081431
|
||
2 0.2791982011 7.5973695203
|
||
3 0.6474817988 17.6188759973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.460713697665796
|
||
@@ 5 2 -192.420989096780460
|
||
@@ 5 3 -192.052705499016270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7955 %
|
||
|
||
Double Excitation Contribution : 3.2045 %
|
||
|
||
||T1||/||T2|| : 5.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.695196 |
|
||
| 3 7 | 1 1 | 90 | | 0.695196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037402 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.088316 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037402 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.088316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.196769
|
||
|
||
Printed all double excitations greater than 0.035802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3886 %
|
||
|
||
Double Excitation Contribution : 3.6114 %
|
||
|
||
||T1||/||T2|| : 5.1662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693086 |
|
||
| 3 7 | 1 1 | 90 | | 0.693085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.060714 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.087240 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.060714 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.196355
|
||
|
||
Printed all double excitations greater than 0.038008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0588 %
|
||
|
||
Double Excitation Contribution : 99.9412 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.016759 |
|
||
| 3 7 | 1 1 | 90 | | 0.016759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.575248 |
|
||
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.389080 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.575248 |
|
||
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.389080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.004848
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
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= 0.647482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239224 6.509605
|
||
2 0.278637 7.582095
|
||
3 0.661556 18.001867
|
||
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= 0.661556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239236 6.509943
|
||
2 0.278664 7.582831
|
||
3 0.660779 17.980724
|
||
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= 0.660779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239235 6.509920
|
||
2 0.278662 7.582780
|
||
3 0.660823 17.981897
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.039364712577139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8373 %
|
||
|
||
Double Excitation Contribution : 3.1627 %
|
||
|
||
||T1||/||T2|| : 5.5334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.695347 |
|
||
| 3 7 | 1 1 | 90 | | 0.695347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037002 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.087697 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037002 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.087697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4502 %
|
||
|
||
Double Excitation Contribution : 3.5498 %
|
||
|
||
||T1||/||T2|| : 5.2125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693307 |
|
||
| 3 7 | 1 1 | 90 | | 0.693307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.059842 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.086438 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.059842 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0510 %
|
||
|
||
Double Excitation Contribution : 99.9490 %
|
||
|
||
||T1||/||T2|| : 0.0226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.015569 |
|
||
| 3 7 | 1 1 | 90 | | 0.015569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.574128 |
|
||
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | 0.390005 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.574128 |
|
||
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.390005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.004518
|
||
|
||
Printed all double excitations greater than 0.199949
|
||
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= 0.278662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238931 6.501652
|
||
2 0.278029 7.565552
|
||
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= 0.278029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238931 6.501638
|
||
2 0.278028 7.565524
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -192.422159399875198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8961 %
|
||
|
||
Double Excitation Contribution : 3.1039 %
|
||
|
||
||T1||/||T2|| : 5.5872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.695558 |
|
||
| 3 7 | 1 1 | 90 | | 0.695558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036446 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086797 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036446 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
Printed all double excitations greater than 0.035236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5330 %
|
||
|
||
Double Excitation Contribution : 3.4670 %
|
||
|
||
||T1||/||T2|| : 5.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693604 |
|
||
| 3 7 | 1 1 | 90 | | 0.693604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.058689 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.085324 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.058689 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.085324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196502
|
||
|
||
Printed all double excitations greater than 0.037240
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238908 6.501014
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -192.461279404685484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9008 %
|
||
|
||
Double Excitation Contribution : 3.0992 %
|
||
|
||
||T1||/||T2|| : 5.5916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.695575 |
|
||
| 3 7 | 1 1 | 90 | | 0.695575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036403 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.086725 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036403 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.086725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1956915805 5.3250387838
|
||
2 0.2236006173 6.0844823072
|
||
3 0.6089024883 16.5690795560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.504495717354928
|
||
@@ 5 2 -192.476586680553481
|
||
@@ 5 3 -192.091284809544476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2185 % / 0.4503 %
|
||
|
||
||T1||/||T2|| : 12.1863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.702651 |
|
||
| 3 7 | 1 1 | 90 | | 0.702645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.025007 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018907 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025164 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018913 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025153 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.025007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.6209 %
|
||
|
||
||T1||/||T2|| : 11.3861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.703607 |
|
||
| 3 7 | 1 1 | 90 | | 0.703606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032523 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025328 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032522 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0359 % / 99.9243 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.014000 |
|
||
| 3 7 | 1 1 | 90 | | 0.013999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.694159 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.694157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.003991
|
||
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
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= 0.608902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195273 5.313653
|
||
2 0.223267 6.075395
|
||
3 0.621756 16.918849
|
||
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= 0.621756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195303 5.314458
|
||
2 0.223293 6.076107
|
||
3 0.621084 16.900543
|
||
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= 0.621084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195301 5.314415
|
||
2 0.223291 6.076070
|
||
3 0.621119 16.901505
|
||
|
||
Converged root to diff. -0.000035 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.079068402697828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 0.4455 %
|
||
|
||
||T1||/||T2|| : 12.2629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.702677 |
|
||
| 3 7 | 1 1 | 90 | | 0.702676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024696 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018718 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024969 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018718 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024969 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.016255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 0.6131 %
|
||
|
||
||T1||/||T2|| : 11.4563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.703639 |
|
||
| 3 7 | 1 1 | 90 | | 0.703640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.032197 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025138 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.032197 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0370 % / 99.9265 %
|
||
|
||
||T1||/||T2|| : 0.0191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.013403 |
|
||
| 3 7 | 1 1 | 90 | | 0.013403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693571 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.003823
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
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= 0.223291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194748 5.299370
|
||
2 0.222849 6.064029
|
||
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= 0.222849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194748 5.299350
|
||
2 0.222848 6.064010
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -192.477339018719221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.4389 %
|
||
|
||
||T1||/||T2|| : 12.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.702716 |
|
||
| 3 7 | 1 1 | 90 | | 0.702716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.6019 %
|
||
|
||
||T1||/||T2|| : 11.5581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.703687 |
|
||
| 3 7 | 1 1 | 90 | | 0.703687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031717 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024859 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031717 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017240
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194700 5.298067
|
||
|
||
Converged root to diff. 0.000047 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -192.505486894079667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.4389 %
|
||
|
||
||T1||/||T2|| : 12.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.702716 |
|
||
| 3 7 | 1 1 | 90 | | 0.702716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.024250 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018457 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024699 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018457 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024699 |
|
||
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.024250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.749182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3193554136 8.6901028594
|
||
2 0.4121779484 11.2159325168
|
||
3 0.5478159471 14.9068302124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.380831884245083
|
||
@@ 6 2 -192.288009349459202
|
||
@@ 6 3 -192.152371350780385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3367 %
|
||
|
||
Double Excitation Contribution : 4.6633 %
|
||
|
||
||T1||/||T2|| : 4.5215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.950999 |
|
||
| 1 6 | 2 1 | 54 | | -0.216783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.067032 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.110196 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043500 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085908 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060996 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.047719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195281
|
||
|
||
Printed all double excitations greater than 0.043189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5236 %
|
||
|
||
Double Excitation Contribution : 6.4764 %
|
||
|
||
||T1||/||T2|| : 3.8001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.946792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.132985 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.132252 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100784 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.074108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.193415
|
||
|
||
Printed all double excitations greater than 0.050898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7109 %
|
||
|
||
Double Excitation Contribution : 99.2891 %
|
||
|
||
||T1||/||T2|| : 0.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.075771 |
|
||
| 1 6 | 2 1 | 54 | | -0.034980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.604495 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.758853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.016863
|
||
|
||
Printed all double excitations greater than 0.199288
|
||
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= 0.547816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319415 8.691711
|
||
2 0.412624 11.228081
|
||
3 0.560335 15.247504
|
||
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= 0.560335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319411 8.691606
|
||
2 0.412601 11.227456
|
||
3 0.559617 15.227957
|
||
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= 0.559617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319411 8.691604
|
||
2 0.412601 11.227455
|
||
3 0.559656 15.229004
|
||
|
||
Converged root to diff. -0.000038 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -192.140531691093969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5219 %
|
||
|
||
Double Excitation Contribution : 4.4781 %
|
||
|
||
||T1||/||T2|| : 4.6185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.951347 |
|
||
| 1 6 | 2 1 | 54 | | -0.219487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.063526 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.105324 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.043157 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085659 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060582 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.045819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195471
|
||
|
||
Printed all double excitations greater than 0.042323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9465 %
|
||
|
||
Double Excitation Contribution : 6.0535 %
|
||
|
||
||T1||/||T2|| : 3.9395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.193876 |
|
||
| 1 6 | 2 1 | 54 | | 0.947970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.123747 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.125484 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100263 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6531 %
|
||
|
||
Double Excitation Contribution : 99.3469 %
|
||
|
||
||T1||/||T2|| : 0.0811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.076157 |
|
||
| 1 6 | 2 1 | 54 | | -0.024506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.615007 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.750257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.016163
|
||
|
||
Printed all double excitations greater than 0.199346
|
||
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= 0.412601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319445 8.692552
|
||
2 0.412843 11.234027
|
||
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= 0.412843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319445 8.692553
|
||
2 0.412843 11.234026
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -192.287344442939741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6363 %
|
||
|
||
Double Excitation Contribution : 4.3637 %
|
||
|
||
||T1||/||T2|| : 4.6815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.951554 |
|
||
| 1 6 | 2 1 | 54 | | -0.221182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.061334 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.102244 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042929 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085461 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060293 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.044610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195588
|
||
|
||
Printed all double excitations greater than 0.041779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1985 %
|
||
|
||
Double Excitation Contribution : 5.8015 %
|
||
|
||
||T1||/||T2|| : 4.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.197042 |
|
||
| 1 6 | 2 1 | 54 | | 0.948640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.118105 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.121182 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099887 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.073443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.194112
|
||
|
||
Printed all double excitations greater than 0.048173
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319464 8.693054
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -192.380723422880777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6989 %
|
||
|
||
Double Excitation Contribution : 4.3011 %
|
||
|
||
||T1||/||T2|| : 4.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.951667 |
|
||
| 1 6 | 2 1 | 54 | | -0.222103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060153 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.100532 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | 0.042785 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.085349 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060125 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.043895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2925228174 7.9599507747
|
||
2 0.4045786359 11.0091447059
|
||
3 0.5296203793 14.4117036276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.407664480451331
|
||
@@ 6 2 -192.295608661912524
|
||
@@ 6 3 -192.170566918523519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.7969 %
|
||
|
||
||T1||/||T2|| : 9.8998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.037651 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038042 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023246 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031846 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.024701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6946 % / 1.5795 %
|
||
|
||
||T1||/||T2|| : 6.5554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.971324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.072448 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.062304 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043501 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038454 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.070088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.197713
|
||
|
||
|
||
Printed all double excitations greater than 0.030160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7947 % / 77.7535 %
|
||
|
||
||T1||/||T2|| : 0.1214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.104954 |
|
||
| 1 6 | 2 1 | 54 | | 0.058091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.460493 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.450794 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.713164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.024098
|
||
|
||
|
||
Printed all double excitations greater than 0.198543
|
||
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= 0.529620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292451 7.958005
|
||
2 0.404986 11.020229
|
||
3 0.540764 14.714924
|
||
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= 0.540764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292464 7.958342
|
||
2 0.404967 11.019713
|
||
3 0.540172 14.698824
|
||
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= 0.540172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292463 7.958319
|
||
2 0.404966 11.019685
|
||
3 0.540203 14.699683
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -192.159983886666595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.7710 %
|
||
|
||
||T1||/||T2|| : 10.0522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035797 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037748 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022992 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031699 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.023470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.4624 %
|
||
|
||
||T1||/||T2|| : 6.8633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.971757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.067584 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.058825 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043303 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038226 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.064414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2046 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3312 % / 79.4641 %
|
||
|
||
||T1||/||T2|| : 0.1104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.098397 |
|
||
| 1 6 | 2 1 | 54 | | 0.047372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.463656 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.434416 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.721133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.021951
|
||
|
||
|
||
Printed all double excitations greater than 0.198792
|
||
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= 0.404966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292412 7.956927
|
||
2 0.405180 11.025501
|
||
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= 0.405180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292412 7.956935
|
||
2 0.405180 11.025511
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -192.295007205948167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 0.7566 %
|
||
|
||
||T1||/||T2|| : 10.1416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.034739 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037568 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022836 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031598 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5760 % / 1.3945 %
|
||
|
||
||T1||/||T2|| : 7.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.971980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.064686 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.056636 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.043168 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.038077 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.061299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198020
|
||
|
||
|
||
Printed all double excitations greater than 0.028075
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292376 7.955943
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -192.407811758757816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.7459 %
|
||
|
||
||T1||/||T2|| : 10.2085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.973745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.033939 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037450 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022734 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031555 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.022231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.749182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3193554136 8.6901028594
|
||
2 0.4121779484 11.2159325168
|
||
3 0.5478159471 14.9068302122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.380831884245111
|
||
@@ 7 2 -192.288009349459230
|
||
@@ 7 3 -192.152371350787377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3367 %
|
||
|
||
Double Excitation Contribution : 4.6633 %
|
||
|
||
||T1||/||T2|| : 4.5215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.950999 |
|
||
| 1 7 | 2 1 | 57 | | -0.216783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.067032 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.110196 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043500 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060996 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085908 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.047719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195281
|
||
|
||
Printed all double excitations greater than 0.043189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5236 %
|
||
|
||
Double Excitation Contribution : 6.4764 %
|
||
|
||
||T1||/||T2|| : 3.8001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.946792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.132985 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.132252 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.074108 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.193415
|
||
|
||
Printed all double excitations greater than 0.050898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7109 %
|
||
|
||
Double Excitation Contribution : 99.2891 %
|
||
|
||
||T1||/||T2|| : 0.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.075771 |
|
||
| 1 7 | 2 1 | 57 | | -0.034980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.604495 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.758853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.016863
|
||
|
||
Printed all double excitations greater than 0.199288
|
||
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= 0.547816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319415 8.691711
|
||
2 0.412624 11.228081
|
||
3 0.560335 15.247504
|
||
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= 0.560335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319411 8.691606
|
||
2 0.412601 11.227456
|
||
3 0.559617 15.227957
|
||
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= 0.559617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319411 8.691604
|
||
2 0.412601 11.227455
|
||
3 0.559656 15.229004
|
||
|
||
Converged root to diff. -0.000038 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -192.140531691093940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5219 %
|
||
|
||
Double Excitation Contribution : 4.4781 %
|
||
|
||
||T1||/||T2|| : 4.6185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.951347 |
|
||
| 1 7 | 2 1 | 57 | | -0.219487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.063526 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.105324 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.043157 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060582 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085659 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.045819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195471
|
||
|
||
Printed all double excitations greater than 0.042323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9465 %
|
||
|
||
Double Excitation Contribution : 6.0535 %
|
||
|
||
||T1||/||T2|| : 3.9395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.193876 |
|
||
| 1 7 | 2 1 | 57 | | 0.947970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.123747 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.125484 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073734 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6531 %
|
||
|
||
Double Excitation Contribution : 99.3469 %
|
||
|
||
||T1||/||T2|| : 0.0811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.076157 |
|
||
| 1 7 | 2 1 | 57 | | -0.024506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.615007 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.750257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.016163
|
||
|
||
Printed all double excitations greater than 0.199346
|
||
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= 0.412601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319445 8.692552
|
||
2 0.412843 11.234027
|
||
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= 0.412843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319445 8.692553
|
||
2 0.412843 11.234026
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -192.287344442939741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6363 %
|
||
|
||
Double Excitation Contribution : 4.3637 %
|
||
|
||
||T1||/||T2|| : 4.6815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.951554 |
|
||
| 1 7 | 2 1 | 57 | | -0.221182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.061334 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.102244 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042929 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060293 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085461 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.044610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.195588
|
||
|
||
Printed all double excitations greater than 0.041779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1985 %
|
||
|
||
Double Excitation Contribution : 5.8015 %
|
||
|
||
||T1||/||T2|| : 4.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.197042 |
|
||
| 1 7 | 2 1 | 57 | | 0.948640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.118105 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.121182 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.073443 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.194112
|
||
|
||
Printed all double excitations greater than 0.048173
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319464 8.693054
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -192.380723422880777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6989 %
|
||
|
||
Double Excitation Contribution : 4.3011 %
|
||
|
||
||T1||/||T2|| : 4.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.951667 |
|
||
| 1 7 | 2 1 | 57 | | -0.222103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060153 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.100532 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | 0.042785 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060125 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.085349 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.043895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2925228174 7.9599507757
|
||
2 0.4045786359 11.0091447058
|
||
3 0.5296203793 14.4117036275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.407664480416344
|
||
@@ 7 2 -192.295608661917527
|
||
@@ 7 3 -192.170566918527868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.7969 %
|
||
|
||
||T1||/||T2|| : 9.8998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.037650 |
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023246 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031846 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038042 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.024701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6946 % / 1.5795 %
|
||
|
||
||T1||/||T2|| : 6.5554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.971324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.070088 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.072448 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.062304 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038454 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.197713
|
||
|
||
|
||
Printed all double excitations greater than 0.030160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7947 % / 77.7535 %
|
||
|
||
||T1||/||T2|| : 0.1214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.104954 |
|
||
| 1 7 | 2 1 | 57 | | 0.058091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.450794 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.460468 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.713189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.024098
|
||
|
||
|
||
Printed all double excitations greater than 0.198543
|
||
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= 0.529620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292451 7.958005
|
||
2 0.404986 11.020229
|
||
3 0.540764 14.714924
|
||
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= 0.540764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292464 7.958342
|
||
2 0.404967 11.019713
|
||
3 0.540172 14.698824
|
||
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= 0.540172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292463 7.958319
|
||
2 0.404966 11.019685
|
||
3 0.540203 14.699683
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -192.159983886682113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.7710 %
|
||
|
||
||T1||/||T2|| : 10.0522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035797 |
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022992 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031699 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037748 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.023470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.4624 %
|
||
|
||
||T1||/||T2|| : 6.8633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.971757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.064414 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.067585 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.058824 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038226 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2046 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3312 % / 79.4641 %
|
||
|
||
||T1||/||T2|| : 0.1104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.098397 |
|
||
| 1 7 | 2 1 | 57 | | 0.047372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.434416 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.463647 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.721142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.021951
|
||
|
||
|
||
Printed all double excitations greater than 0.198792
|
||
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= 0.404966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292412 7.956927
|
||
2 0.405180 11.025501
|
||
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= 0.405180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292412 7.956935
|
||
2 0.405180 11.025511
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -192.295007205660596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 0.7566 %
|
||
|
||
||T1||/||T2|| : 10.1416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.034739 |
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022836 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031598 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037568 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5760 % / 1.3945 %
|
||
|
||
||T1||/||T2|| : 7.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.971980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.061299 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.064686 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.056636 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.038077 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.043168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198020
|
||
|
||
|
||
Printed all double excitations greater than 0.028075
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292376 7.955943
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -192.407811758715098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.7459 %
|
||
|
||
||T1||/||T2|| : 10.2085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.973745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.033939 |
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022734 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031555 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037450 |
|
||
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.022231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2394274473 6.5151522577
|
||
2 0.2448115354 6.6616607493
|
||
3 0.6143628343 16.7176631280
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.460759850605172
|
||
@@ 8 2 -192.455375762443936
|
||
@@ 8 3 -192.085824463578064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8034 %
|
||
|
||
Double Excitation Contribution : 3.1966 %
|
||
|
||
||T1||/||T2|| : 5.5031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695225 |
|
||
| 3 6 | 1 1 | 30 | | 0.695225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057736 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067791 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057736 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1139 %
|
||
|
||
Double Excitation Contribution : 2.8861 %
|
||
|
||
||T1||/||T2|| : 5.8008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696274 |
|
||
| 3 6 | 1 1 | 30 | | -0.696274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.053375 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.068357 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053375 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.068357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1151 %
|
||
|
||
Double Excitation Contribution : 99.8849 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.023842 |
|
||
| 3 6 | 1 1 | 30 | | 0.023842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.695065 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.695065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.006785
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
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= 0.614363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239193 6.508767
|
||
2 0.244554 6.654654
|
||
3 0.630443 17.155222
|
||
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= 0.630443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239206 6.509131
|
||
2 0.244569 6.655068
|
||
3 0.629404 17.126941
|
||
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= 0.629404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239205 6.509100
|
||
2 0.244568 6.655034
|
||
3 0.629471 17.128775
|
||
|
||
Converged root to diff. -0.000067 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.070716363094959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8428 %
|
||
|
||
Double Excitation Contribution : 3.1572 %
|
||
|
||
||T1||/||T2|| : 5.5384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695366 |
|
||
| 3 6 | 1 1 | 30 | | 0.695366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.057285 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067281 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.057285 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1472 %
|
||
|
||
Double Excitation Contribution : 2.8528 %
|
||
|
||
||T1||/||T2|| : 5.8355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696393 |
|
||
| 3 6 | 1 1 | 30 | | -0.696393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052903 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067828 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052903 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197127
|
||
|
||
Printed all double excitations greater than 0.033781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1044 %
|
||
|
||
Double Excitation Contribution : 99.8956 %
|
||
|
||
||T1||/||T2|| : 0.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.022701 |
|
||
| 3 6 | 1 1 | 30 | | 0.022701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.694167 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.694167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.006464
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
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= 0.244568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238909 6.501051
|
||
2 0.244242 6.646157
|
||
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= 0.244242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238909 6.501044
|
||
2 0.244241 6.646149
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -192.455945801137915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9006 %
|
||
|
||
Double Excitation Contribution : 3.0994 %
|
||
|
||
||T1||/||T2|| : 5.5915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695574 |
|
||
| 3 6 | 1 1 | 30 | | 0.695574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1965 %
|
||
|
||
Double Excitation Contribution : 2.8035 %
|
||
|
||
||T1||/||T2|| : 5.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696571 |
|
||
| 3 6 | 1 1 | 30 | | -0.696571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052202 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067042 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052202 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.067042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197177
|
||
|
||
Printed all double excitations greater than 0.033487
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238905 6.500929
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -192.461282560981601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9006 %
|
||
|
||
Double Excitation Contribution : 3.0994 %
|
||
|
||
||T1||/||T2|| : 5.5915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695574 |
|
||
| 3 6 | 1 1 | 30 | | 0.695574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.056600 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066529 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.056600 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.066529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.802632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2235491297 6.0830812582
|
||
2 0.2464790057 6.7070349245
|
||
3 0.5902890008 16.0625807962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.476638168157081
|
||
@@ 8 2 -192.453708292134792
|
||
@@ 8 3 -192.109898297043884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1442 % / 0.6198 %
|
||
|
||
||T1||/||T2|| : 11.3968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.703611 |
|
||
| 3 6 | 1 1 | 30 | | 0.703611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027712 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030066 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027712 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 0.7266 %
|
||
|
||
||T1||/||T2|| : 10.5306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.703398 |
|
||
| 3 6 | 1 1 | 30 | | 0.703398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029738 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.030006 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029738 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2362 %
|
||
|
||
Double Excitation Contribution (+/-): 92.5240 % / 7.2398 %
|
||
|
||
||T1||/||T2|| : 0.0487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.034212 |
|
||
| 3 6 | 1 1 | 30 | | 0.034212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.948058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.009720
|
||
|
||
|
||
Printed all double excitations greater than 0.199764
|
||
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= 0.590289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223243 6.074746
|
||
2 0.246257 6.700981
|
||
3 0.603827 16.430972
|
||
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= 0.603827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223270 6.075487
|
||
2 0.246281 6.701650
|
||
3 0.603031 16.409318
|
||
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= 0.603031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223268 6.075443
|
||
2 0.246280 6.701610
|
||
3 0.603078 16.410596
|
||
|
||
Converged root to diff. -0.000047 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.097108965500922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1429 % / 0.6125 %
|
||
|
||
||T1||/||T2|| : 11.4618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.703642 |
|
||
| 3 6 | 1 1 | 30 | | 0.703642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027461 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029826 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027461 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199243
|
||
|
||
|
||
Printed all double excitations greater than 0.017383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.7159 %
|
||
|
||
||T1||/||T2|| : 10.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.703445 |
|
||
| 3 6 | 1 1 | 30 | | 0.703445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029501 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029757 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029501 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2172 %
|
||
|
||
Double Excitation Contribution (+/-): 92.0309 % / 7.7519 %
|
||
|
||
||T1||/||T2|| : 0.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.032797 |
|
||
| 3 6 | 1 1 | 30 | | 0.032797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.944815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
|
||
Printed all single excitations greater than 0.009321
|
||
|
||
|
||
Printed all double excitations greater than 0.199783
|
||
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= 0.246280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222870 6.064607
|
||
2 0.245981 6.693491
|
||
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= 0.245981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222870 6.064594
|
||
2 0.245981 6.693480
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -192.454206441921087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 0.6025 %
|
||
|
||
||T1||/||T2|| : 11.5528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.703685 |
|
||
| 3 6 | 1 1 | 30 | | 0.703685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.7018 %
|
||
|
||
||T1||/||T2|| : 10.7143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.703506 |
|
||
| 3 6 | 1 1 | 30 | | 0.703506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.029177 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029418 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.029177 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018586
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222834 6.063625
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -192.477353169772073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 0.6025 %
|
||
|
||
||T1||/||T2|| : 11.5528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.703685 |
|
||
| 3 6 | 1 1 | 30 | | 0.703685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027119 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029495 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.027119 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017247
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
Total MP2 energy: -192.6907643801
|
||
Total CC2 energy: -192.6922802728
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7472941 | 20.33491 | 164012.093 | 98.57 |
|
||
| ^1Ag | 2 | 0.9241730 | 25.14803 | 202832.534 | 97.15 |
|
||
| ^1Ag | 3 | 1.2355906 | 33.62213 | 271180.788 | 5.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6765981 | 18.41117 | 148496.117 | 99.64 |
|
||
| ^3Ag | 2 | 0.7118429 | 19.37023 | 156231.464 | 99.55 |
|
||
| ^3Ag | 3 | 1.2733181 | 34.64875 | 279461.015 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2650248 | 7.21169 | 58166.220 | 96.95 |
|
||
| ^1B3u | 2 | 1.2147670 | 33.05549 | 266610.532 | 91.52 |
|
||
| ^1B3u | 3 | 1.3835925 | 37.64947 | 303663.443 | 2.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2453100 | 6.67522 | 53839.315 | 99.06 |
|
||
| ^3B3u | 2 | 1.1801611 | 32.11382 | 259015.418 | 98.61 |
|
||
| ^3B3u | 3 | 1.3816910 | 37.59772 | 303246.119 | 41.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2650250 | 7.21170 | 58166.256 | 96.95 |
|
||
| ^1B2u | 2 | 1.2147670 | 33.05549 | 266610.540 | 91.52 |
|
||
| ^1B2u | 3 | 1.3835924 | 37.64946 | 303663.431 | 2.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2453100 | 6.67522 | 53839.317 | 99.06 |
|
||
| ^3B2u | 2 | 1.1801607 | 32.11381 | 259015.340 | 98.61 |
|
||
| ^3B2u | 3 | 1.3816907 | 37.59772 | 303246.049 | 41.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7394999 | 20.12282 | 162301.467 | 98.39 |
|
||
| ^1B1g | 2 | 0.7472940 | 20.33490 | 164012.064 | 97.97 |
|
||
| ^1B1g | 3 | 1.2386833 | 33.70629 | 271859.563 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7118429 | 19.37023 | 156231.464 | 99.55 |
|
||
| ^3B1g | 2 | 0.7387143 | 20.10144 | 162129.047 | 99.42 |
|
||
| ^3B1g | 3 | 1.2386795 | 33.70618 | 271858.715 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2391020 | 6.50630 | 52476.830 | 97.92 |
|
||
| ^1B1u | 2 | 0.2788409 | 7.58765 | 61198.493 | 97.57 |
|
||
| ^1B1u | 3 | 1.3513655 | 36.77253 | 296590.450 | 11.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1936474 | 5.26941 | 42500.685 | 99.46 |
|
||
| ^3B1u | 2 | 0.2214861 | 6.02694 | 48610.578 | 99.40 |
|
||
| ^3B1u | 3 | 1.3063913 | 35.54871 | 286719.740 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3218857 | 8.75896 | 70645.754 | 97.71 |
|
||
| ^1B2g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 |
|
||
| ^1B2g | 3 | 1.1917474 | 32.42910 | 261558.310 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2930647 | 7.97469 | 64320.256 | 99.35 |
|
||
| ^3B2g | 2 | 0.4080312 | 11.10309 | 89552.500 | 99.17 |
|
||
| ^3B2g | 3 | 1.1604537 | 31.57755 | 254690.154 | 99.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3218858 | 8.75896 | 70645.759 | 97.71 |
|
||
| ^1B3g | 2 | 0.4163928 | 11.33062 | 91387.648 | 97.37 |
|
||
| ^1B3g | 3 | 1.1917471 | 32.42909 | 261558.264 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2930648 | 7.97470 | 64320.297 | 99.35 |
|
||
| ^3B3g | 2 | 0.4080312 | 11.10309 | 89552.485 | 99.17 |
|
||
| ^3B3g | 3 | 1.1604536 | 31.57755 | 254690.131 | 99.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2391020 | 6.50630 | 52476.813 | 97.92 |
|
||
| ^1Au | 2 | 0.2440029 | 6.63966 | 53552.439 | 98.05 |
|
||
| ^1Au | 3 | 1.3562945 | 36.90665 | 297672.239 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2214861 | 6.02694 | 48610.583 | 99.40 |
|
||
| ^3Au | 2 | 0.2453644 | 6.67671 | 53851.263 | 99.33 |
|
||
| ^3Au | 3 | 1.3562498 | 36.90544 | 297662.430 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -191.9449861869
|
||
2 ^1Ag -191.7681072370
|
||
3 ^1Ag -191.4566896783
|
||
1 ^3Ag -192.0156821735
|
||
2 ^3Ag -191.9804373383
|
||
3 ^3Ag -191.4189621866
|
||
1 ^1B3u -192.4272554716
|
||
2 ^1B3u -191.4775132956
|
||
3 ^1B3u -191.3086878095
|
||
1 ^3B3u -192.4469703018
|
||
2 ^3B3u -191.5121191814
|
||
3 ^3B3u -191.3105892797
|
||
1 ^1B2u -192.4272553059
|
||
2 ^1B2u -191.4775132605
|
||
3 ^1B2u -191.3086878657
|
||
1 ^3B2u -192.4469702910
|
||
2 ^3B2u -191.5121195358
|
||
3 ^3B2u -191.3105895979
|
||
1 ^1B1g -191.9527803725
|
||
2 ^1B1g -191.9449863191
|
||
3 ^1B1g -191.4535969513
|
||
1 ^3B1g -191.9804373383
|
||
2 ^3B1g -191.9535659714
|
||
3 ^3B1g -191.4536008148
|
||
1 ^1B1u -192.4531782396
|
||
2 ^1B1u -192.4134394188
|
||
3 ^1B1u -191.3409147356
|
||
1 ^3B1u -192.4986329034
|
||
2 ^3B1u -192.4707941827
|
||
3 ^3B1u -191.3858889998
|
||
1 ^1B2g -192.3703945292
|
||
2 ^1B2g -192.2758875083
|
||
3 ^1B2g -191.5005329124
|
||
1 ^3B2g -192.3992156211
|
||
2 ^3B2g -192.2842490572
|
||
3 ^3B2g -191.5318265332
|
||
1 ^1B3g -192.3703945078
|
||
2 ^1B3g -192.2758875053
|
||
3 ^1B3g -191.5005331235
|
||
1 ^3B3g -192.3992154354
|
||
2 ^3B3g -192.2842491226
|
||
3 ^3B3g -191.5318266413
|
||
1 ^1Au -192.4531783187
|
||
2 ^1Au -192.4482774032
|
||
3 ^1Au -191.3359857452
|
||
1 ^3Au -192.4707941575
|
||
2 ^3Au -192.4469158620
|
||
3 ^3Au -191.3360304370
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
Total RSTAR energy: -192.6922802728
|
||
Total CCSD energy: -192.6903204426
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6626478 | 18.03156 | 145434.383 | 0.44 |
|
||
| ^1Ag | 2 | 0.6948177 | 18.90695 | 152494.861 | 30.17 |
|
||
| ^1Ag | 3 | 0.7519752 | 20.46229 | 165039.476 | 73.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6668309 | 18.14539 | 146352.461 | 95.99 |
|
||
| ^3Ag | 2 | 0.6822061 | 18.56377 | 149726.935 | 19.35 |
|
||
| ^3Ag | 3 | 0.6987495 | 19.01394 | 153357.781 | 86.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 |
|
||
| ^1B3u | 2 | 0.7593913 | 20.66409 | 166667.127 | 0.01 |
|
||
| ^1B3u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2485417 | 6.76316 | 54548.599 | 99.08 |
|
||
| ^3B3u | 2 | 0.6997016 | 19.03985 | 153566.758 | 0.00 |
|
||
| ^3B3u | 3 | 0.7544781 | 20.53039 | 165588.811 | 0.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2685918 | 7.30875 | 58949.082 | 96.63 |
|
||
| ^1B2u | 2 | 0.7593913 | 20.66409 | 166667.126 | 0.01 |
|
||
| ^1B2u | 3 | 0.8521258 | 23.18752 | 187019.992 | 1.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2485417 | 6.76316 | 54548.598 | 99.08 |
|
||
| ^3B2u | 2 | 0.6997016 | 19.03985 | 153566.754 | 0.00 |
|
||
| ^3B2u | 3 | 0.7544782 | 20.53040 | 165588.815 | 0.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6948177 | 18.90695 | 152494.865 | 18.88 |
|
||
| ^1B1g | 2 | 0.7199423 | 19.59063 | 158009.069 | 66.40 |
|
||
| ^1B1g | 3 | 0.7519752 | 20.46229 | 165039.478 | 61.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6721361 | 18.28975 | 147516.832 | 20.27 |
|
||
| ^3B1g | 2 | 0.6822061 | 18.56377 | 149726.929 | 19.35 |
|
||
| ^3B1g | 3 | 0.6987495 | 19.01394 | 153357.794 | 86.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 |
|
||
| ^1B1u | 2 | 0.2783658 | 7.57472 | 61094.221 | 97.20 |
|
||
| ^1B1u | 3 | 0.8811378 | 23.97698 | 193387.396 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1926355 | 5.24188 | 42278.598 | 99.45 |
|
||
| ^3B1u | 2 | 0.2213389 | 6.02294 | 48578.270 | 99.38 |
|
||
| ^3B1u | 3 | 0.8346723 | 22.71259 | 183189.403 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 |
|
||
| ^1B2g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 |
|
||
| ^1B2g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 |
|
||
| ^3B2g | 2 | 0.4078754 | 11.09885 | 89518.298 | 99.03 |
|
||
| ^3B2g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3210950 | 8.73744 | 70472.212 | 97.09 |
|
||
| ^1B3g | 2 | 0.4160739 | 11.32195 | 91317.664 | 96.68 |
|
||
| ^1B3g | 3 | 0.7491823 | 20.38629 | 164426.497 | 0.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2924944 | 7.95918 | 64195.098 | 99.30 |
|
||
| ^3B3g | 2 | 0.4078754 | 11.09885 | 89518.297 | 99.03 |
|
||
| ^3B3g | 3 | 0.7246226 | 19.71799 | 159036.285 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2383933 | 6.48701 | 52321.287 | 97.44 |
|
||
| ^1Au | 2 | 0.2434389 | 6.62431 | 53428.662 | 97.67 |
|
||
| ^1Au | 3 | 0.8418276 | 22.90730 | 184759.807 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2213389 | 6.02294 | 48578.270 | 99.38 |
|
||
| ^3Au | 2 | 0.2451639 | 6.67125 | 53807.258 | 99.29 |
|
||
| ^3Au | 3 | 0.8026316 | 21.84072 | 176157.273 | 0.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.0276726292
|
||
2 ^1Ag -191.9955027255
|
||
3 ^1Ag -191.9383452540
|
||
1 ^3Ag -192.0234895597
|
||
2 ^3Ag -192.0081143250
|
||
3 ^3Ag -191.9915709735
|
||
1 ^1B3u -192.4217286607
|
||
2 ^1B3u -191.9309291299
|
||
3 ^1B3u -191.8381946531
|
||
1 ^3B3u -192.4417787380
|
||
2 ^3B3u -191.9906188015
|
||
3 ^3B3u -191.9358422980
|
||
1 ^1B2u -192.4217286610
|
||
2 ^1B2u -191.9309291345
|
||
3 ^1B2u -191.8381946536
|
||
1 ^3B2u -192.4417787416
|
||
2 ^3B2u -191.9906188213
|
||
3 ^3B2u -191.9358422811
|
||
1 ^1B1g -191.9955027050
|
||
2 ^1B1g -191.9703781453
|
||
3 ^1B1g -191.9383452452
|
||
1 ^3B1g -192.0181842942
|
||
2 ^3B1g -192.0081143508
|
||
3 ^3B1g -191.9915709118
|
||
1 ^1B1u -192.4519271146
|
||
2 ^1B1u -192.4119546874
|
||
3 ^1B1u -191.8091826267
|
||
1 ^3B1u -192.4976849745
|
||
2 ^3B1u -192.4689815560
|
||
3 ^3B1u -191.8556481005
|
||
1 ^1B2g -192.3692254168
|
||
2 ^1B2g -192.2742465455
|
||
3 ^1B2g -191.9411381899
|
||
1 ^3B2g -192.3978260502
|
||
2 ^3B2g -192.2824450630
|
||
3 ^3B2g -191.9656978021
|
||
1 ^1B3g -192.3692254168
|
||
2 ^1B3g -192.2742465456
|
||
3 ^1B3g -191.9411381898
|
||
1 ^3B3g -192.3978260498
|
||
2 ^3B3g -192.2824450647
|
||
3 ^3B3g -191.9656978043
|
||
1 ^1Au -192.4519271147
|
||
2 ^1Au -192.4468815419
|
||
3 ^1Au -191.8484928130
|
||
1 ^3Au -192.4689815573
|
||
2 ^3Au -192.4451565326
|
||
3 ^3Au -191.8876888420
|
||
|
||
|
||
Total SCF energy: -192.1701253941
|
||
Total RSTAR energy: -192.6903204426
|
||
Total CC3 energy: -192.7001872979
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5028318 | 13.68275 | 110358.817 | 0.07 |
|
||
| ^1Ag | 2 | 0.5447903 | 14.82450 | 119567.647 | 2.70 |
|
||
| ^1Ag | 3 | 0.5958564 | 16.21408 | 130775.353 | 1.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5181156 | 14.09864 | 113713.229 | 0.36 |
|
||
| ^3Ag | 2 | 0.5241563 | 14.26302 | 115039.005 | 4.70 |
|
||
| ^3Ag | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 |
|
||
| ^1B3u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 |
|
||
| ^1B3u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 |
|
||
| ^3B3u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 |
|
||
| ^3B3u | 3 | 0.5816714 | 15.82808 | 127662.104 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2683778 | 7.30293 | 58902.121 | 95.44 |
|
||
| ^1B2u | 2 | 0.5786932 | 15.74704 | 127008.478 | 0.04 |
|
||
| ^1B2u | 3 | 0.6773222 | 18.43087 | 148655.031 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2494177 | 6.78700 | 54740.849 | 98.74 |
|
||
| ^3B2u | 2 | 0.5365382 | 14.59995 | 117756.528 | 0.01 |
|
||
| ^3B2u | 3 | 0.5816713 | 15.82808 | 127662.103 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5447878 | 14.82443 | 119567.095 | 1.47 |
|
||
| ^1B1g | 2 | 0.5873045 | 15.98137 | 128898.434 | 3.19 |
|
||
| ^1B1g | 3 | 0.6243304 | 16.98889 | 137024.684 | 1.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5101977 | 13.88319 | 111975.449 | 2.30 |
|
||
| ^3B1g | 2 | 0.5181138 | 14.09859 | 113712.841 | 0.36 |
|
||
| ^3B1g | 3 | 0.5580592 | 15.18556 | 122479.846 | 7.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2389079 | 6.50101 | 52434.221 | 96.90 |
|
||
| ^1B1u | 2 | 0.2780279 | 7.56552 | 61020.070 | 96.53 |
|
||
| ^1B1u | 3 | 0.6608226 | 17.98190 | 145033.792 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1947004 | 5.29807 | 42731.799 | 99.35 |
|
||
| ^3B1u | 2 | 0.2228483 | 6.06401 | 48909.543 | 99.26 |
|
||
| ^3B1u | 3 | 0.6211189 | 16.90150 | 136319.839 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 |
|
||
| ^1B2g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 |
|
||
| ^1B2g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 |
|
||
| ^3B2g | 2 | 0.4051801 | 11.02551 | 88926.750 | 98.03 |
|
||
| ^3B2g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3194639 | 8.69305 | 70114.216 | 95.70 |
|
||
| ^1B3g | 2 | 0.4128429 | 11.23403 | 90608.533 | 94.20 |
|
||
| ^1B3g | 3 | 0.5596556 | 15.22900 | 122830.207 | 0.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2923755 | 7.95594 | 64169.013 | 99.05 |
|
||
| ^3B3g | 2 | 0.4051801 | 11.02551 | 88926.751 | 98.03 |
|
||
| ^3B3g | 3 | 0.5402034 | 14.69968 | 118560.943 | 1.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2389047 | 6.50093 | 52433.529 | 96.90 |
|
||
| ^1Au | 2 | 0.2442415 | 6.64615 | 53604.812 | 97.20 |
|
||
| ^1Au | 3 | 0.6294709 | 17.12878 | 138152.900 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2228341 | 6.06363 | 48906.438 | 99.26 |
|
||
| ^3Au | 2 | 0.2459809 | 6.69348 | 53986.557 | 99.14 |
|
||
| ^3Au | 3 | 0.6030783 | 16.41060 | 132360.393 | 0.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.1973555236
|
||
2 ^1Ag -192.1553970075
|
||
3 ^1Ag -192.1043309420
|
||
1 ^3Ag -192.1820717011
|
||
2 ^3Ag -192.1760310170
|
||
3 ^3Ag -192.1421280522
|
||
1 ^1B3u -192.4318094868
|
||
2 ^1B3u -192.1214940888
|
||
3 ^1B3u -192.0228651345
|
||
1 ^3B3u -192.4507696356
|
||
2 ^3B3u -192.1636490716
|
||
3 ^3B3u -192.1185159467
|
||
1 ^1B2u -192.4318094868
|
||
2 ^1B2u -192.1214940888
|
||
3 ^1B2u -192.0228651346
|
||
1 ^3B2u -192.4507696364
|
||
2 ^3B2u -192.1636490727
|
||
3 ^3B2u -192.1185159502
|
||
1 ^1B1g -192.1553995247
|
||
2 ^1B1g -192.1128828123
|
||
3 ^1B1g -192.0758568952
|
||
1 ^3B1g -192.1899896072
|
||
2 ^3B1g -192.1820734671
|
||
3 ^3B1g -192.1421280522
|
||
1 ^1B1u -192.4612794047
|
||
2 ^1B1u -192.4221593999
|
||
3 ^1B1u -192.0393647126
|
||
1 ^3B1u -192.5054868941
|
||
2 ^3B1u -192.4773390187
|
||
3 ^3B1u -192.0790684027
|
||
1 ^1B2g -192.3807234229
|
||
2 ^1B2g -192.2873444429
|
||
3 ^1B2g -192.1405316911
|
||
1 ^3B2g -192.4078117588
|
||
2 ^3B2g -192.2950072059
|
||
3 ^3B2g -192.1599838867
|
||
1 ^1B3g -192.3807234229
|
||
2 ^1B3g -192.2873444429
|
||
3 ^1B3g -192.1405316911
|
||
1 ^3B3g -192.4078117587
|
||
2 ^3B3g -192.2950072057
|
||
3 ^3B3g -192.1599838867
|
||
1 ^1Au -192.4612825610
|
||
2 ^1Au -192.4559458011
|
||
3 ^1Au -192.0707163631
|
||
1 ^3Au -192.4773531698
|
||
2 ^3Au -192.4542064419
|
||
3 ^3Au -192.0971089655
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 32149.519 6519.275
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:53:38 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 8 hours 55 minutes 50 seconds
|
||
Total wall time used in DALTON: 1 hour 48 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:53:38 2019
|
||
Host name : nazare086.cluster
|