8623 lines
348 KiB
Plaintext
8623 lines
348 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 Jan 22 14:07:34 2020
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Host name : nazare073.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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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
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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-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 2.500
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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: CO/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: 6.00000
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Number of symmetry independent centers: 1
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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 = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.07162319 Isotope 1
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6 : 0.00000000 0.00000000 -1.42837681 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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|
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Reflection in the yz-plane
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
|
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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Isotopic Masses
|
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---------------
|
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|
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C 12.000000
|
|||
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O 15.994915
|
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
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----------------------------------------------------------------------
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C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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total: 2 14.0000 166 140
|
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|
----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
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(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
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Threshold for neglecting AO integrals: 1.00D-12
|
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|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4283768141
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 1.322943 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.322943
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 11.999587 0.000000 1.000000 0.000000
|
|||
|
IC 11.999587 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 42116.37 MHz ( 1.404851 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 19.200000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.00272460 0.00692525 0.02310014
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.40 seconds
|
|||
|
Total CPU time used in HERMIT: 4.72 seconds
|
|||
|
Total wall time used in HERMIT: 1.20 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
|
|||
|
-0.192842
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.683880 -0.339220
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.683880 -0.339220
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:07:35 2020
|
|||
|
Host name : nazare073.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/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 EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 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 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 1.15 seconds
|
|||
|
WALL time used in FORMSUP is 0.57 seconds
|
|||
|
@ 1 -112.496664747 2.12D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004276
|
|||
|
@ MULPOP C 0.58; O -0.58;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.678850041 7.39D-01 -1.82D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.011162
|
|||
|
@ MULPOP C 0.20; O -0.20;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.700020577 3.88D-01 -2.12D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.003379
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.706456859 5.91D-02 -6.44D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007198
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.706909108 1.92D-02 -4.52D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007033
|
|||
|
@ MULPOP C 0.35; O -0.35;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.706978599 1.02D-02 -6.95D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006992
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.706991671 1.68D-03 -1.31D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007019
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.706992168 2.49D-04 -4.98D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007022
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.706992178 2.34D-05 -9.53D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007022
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.706992178 3.44D-06 -8.15D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007022
|
|||
|
@ MULPOP C 0.36; O -0.36;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.706992178 6.66D-07 -1.14D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.706992177825 6.66D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.66395014 -11.44102631 -1.39909289 -0.79261863 -0.56498798
|
|||
|
0.19334074 0.20931767 0.43350050 0.53029198 0.55595079
|
|||
|
0.71460464 0.80823712 0.93736328 1.22040836 1.28124813
|
|||
|
1.56660056 1.70703332 1.87034346 2.01024208 2.06759960
|
|||
|
2.11541575 2.51258638 2.80117479 3.49023372 3.66492753
|
|||
|
|
|||
|
2 B1 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
|
|||
|
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
|
|||
|
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
|
|||
|
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
|
|||
|
6.43634788
|
|||
|
|
|||
|
3 B2 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
|
|||
|
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
|
|||
|
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
|
|||
|
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
|
|||
|
6.43634788
|
|||
|
|
|||
|
4 A2 0.55595079 1.28124813 1.70703332 2.06759960 3.66492753
|
|||
|
3.81281350 4.19723278 5.02468431 5.68297041 6.24867146
|
|||
|
7.37371803 9.30010531 9.88106260 11.74740254 12.11904705
|
|||
|
21.53634343
|
|||
|
|
|||
|
E(LUMO) : 0.06600737 au (symmetry 3)
|
|||
|
- E(HOMO) : -0.56498798 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.63099534 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.365 0.879
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.706992177825
|
|||
|
@ Nuclear repulsion: 19.200000000000
|
|||
|
@ Electronic energy: -131.906992177825
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000665999
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:07:36 2020
|
|||
|
Host name : nazare073.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s 0.0000 1.0023 -0.0080 -0.0047 0.0011 -0.0117 0.0039
|
|||
|
2 C :s 0.0001 0.0082 0.3576 0.7251 0.5046 0.2101 -0.2641
|
|||
|
3 C :s 0.0006 0.0048 0.0124 0.0227 -0.0377 1.3134 -0.5410
|
|||
|
4 C :s -0.0033 -0.0135 -0.0862 -0.0336 0.1207 -0.4585 -0.8584
|
|||
|
5 C :s -0.0001 -0.0058 -0.0743 -0.1289 0.1952 -6.4760 0.7930
|
|||
|
6 C :pz 0.0002 0.0175 0.2462 0.0727 -0.7082 -0.1871 0.0083
|
|||
|
7 C :pz -0.0004 -0.0093 -0.0014 0.0001 0.0029 0.1373 -0.2035
|
|||
|
8 C :pz -0.0011 -0.0110 -0.0967 -0.0436 0.1262 -1.1277 0.3752
|
|||
|
9 C :pz -0.0001 -0.0043 -0.0539 -0.0427 0.1150 -0.9904 -2.3289
|
|||
|
10 C :dxx -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
|
|||
|
11 C :dyy -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
|
|||
|
12 C :dzz 0.0003 -0.0015 0.0060 0.0055 -0.0023 -0.0185 -0.0038
|
|||
|
13 C :dxx 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
|
|||
|
14 C :dyy 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
|
|||
|
15 C :dzz -0.0017 0.0068 0.0065 -0.0038 -0.0243 0.2520 -0.0484
|
|||
|
16 C :dxx 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
|
|||
|
17 C :dyy 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
|
|||
|
18 C :dzz -0.0002 0.0011 0.0030 0.0063 -0.0064 0.6214 -0.8282
|
|||
|
21 C :fzzz -0.0000 0.0004 0.0022 0.0013 -0.0016 0.0022 -0.0105
|
|||
|
22 C :fxxz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
|
|||
|
23 C :fyyz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
|
|||
|
24 C :fzzz -0.0002 0.0008 0.0051 0.0011 -0.0039 0.0373 -0.1469
|
|||
|
26 C :g500 -0.0001 -0.0004 -0.0004 0.0003 0.0017 -0.0098 0.0159
|
|||
|
30 C :g500 0.0002 -0.0006 0.0008 0.0012 0.0005 -0.0093 -0.0108
|
|||
|
31 O :s 1.0018 -0.0001 -0.0089 -0.0001 0.0011 0.0223 0.0250
|
|||
|
32 O :s 0.0067 0.0005 0.8355 -0.4329 0.0382 0.2607 0.2780
|
|||
|
33 O :s 0.0003 -0.0006 0.0070 -0.0044 0.0007 -0.2864 -0.3478
|
|||
|
34 O :s -0.0023 -0.0004 -0.0177 -0.0148 0.0059 -0.2263 -0.2431
|
|||
|
35 O :s -0.0024 0.0010 -0.0521 -0.0751 -0.0091 3.6513 4.7018
|
|||
|
36 O :pz -0.0097 -0.0004 -0.1520 -0.5784 0.5304 0.0136 -0.1305
|
|||
|
37 O :pz 0.0070 -0.0004 0.0075 0.0073 -0.0031 -0.0046 0.0533
|
|||
|
38 O :pz -0.0015 0.0010 -0.0288 0.0090 -0.0008 -0.1029 -0.3518
|
|||
|
39 O :pz 0.0021 -0.0001 0.0231 0.0339 0.0177 -0.7629 -1.1907
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
|
|||
|
43 O :dxx 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
|
|||
|
44 O :dyy 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
|
|||
|
45 O :dzz 0.0016 -0.0003 0.0012 0.0070 -0.0031 -0.0307 -0.0500
|
|||
|
46 O :dxx 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
|
|||
|
47 O :dyy 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
|
|||
|
48 O :dzz 0.0011 -0.0001 0.0162 0.0119 -0.0136 -0.1512 -0.1757
|
|||
|
52 O :fxxz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
|
|||
|
53 O :fyyz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
|
|||
|
54 O :fzzz 0.0004 -0.0002 0.0014 -0.0013 0.0022 -0.0196 -0.0005
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0008 0.0007 -0.0000 -0.0018 -0.0628 -0.0083 0.0223
|
|||
|
2 C :s 0.1184 0.3237 -0.0000 -0.0307 -0.9337 0.0905 0.1542
|
|||
|
3 C :s -0.2017 0.5114 -0.0000 0.1675 3.5973 0.1689 -0.1031
|
|||
|
4 C :s 3.5739 -0.8368 0.0000 -1.9970 -2.7371 0.5159 -5.4105
|
|||
|
5 C :s -0.5201 -2.2880 0.0000 -4.2054 -6.9724 1.0431 -1.1149
|
|||
|
6 C :pz 0.1703 0.6798 0.0000 -0.0370 0.1248 1.0972 0.6434
|
|||
|
7 C :pz -1.0856 -0.5094 -0.0000 0.8006 -0.1649 0.8205 5.3115
|
|||
|
8 C :pz 6.7936 1.5782 0.0000 -4.5049 0.8699 -2.7373 -25.5576
|
|||
|
9 C :pz -0.3172 -1.7835 -0.0000 -2.1062 0.0691 1.6971 -0.9264
|
|||
|
10 C :dxx 0.0122 0.0250 0.2023 -0.0052 -0.0416 -0.0826 0.0461
|
|||
|
11 C :dyy 0.0122 0.0250 -0.2023 -0.0052 -0.0416 -0.0826 0.0461
|
|||
|
12 C :dzz -0.0094 -0.0536 0.0000 -0.0007 -0.0670 0.1579 -0.1753
|
|||
|
13 C :dxx -0.1117 -0.0202 -1.0464 0.0656 0.6644 0.4853 -0.3146
|
|||
|
14 C :dyy -0.1117 -0.0202 1.0464 0.0656 0.6644 0.4853 -0.3146
|
|||
|
15 C :dzz 0.1835 0.2561 -0.0000 -0.0999 0.8516 -0.8920 0.8635
|
|||
|
16 C :dxx 0.1879 0.5023 0.6491 -0.0285 2.1581 -0.2716 -0.3427
|
|||
|
17 C :dyy 0.1879 0.5023 -0.6491 -0.0285 2.1581 -0.2716 -0.3427
|
|||
|
18 C :dzz 1.1952 -0.5416 -0.0000 -0.5079 2.0769 1.5839 -3.6029
|
|||
|
19 C :fxxz -0.0223 -0.0141 -0.0003 0.0204 0.0010 0.0265 0.0997
|
|||
|
20 C :fyyz -0.0223 -0.0141 0.0003 0.0204 0.0010 0.0265 0.0997
|
|||
|
21 C :fzzz -0.0111 -0.0148 -0.0000 -0.0011 0.0083 0.0118 0.0817
|
|||
|
22 C :fxxz -0.5545 -0.1955 0.0066 0.3453 -0.0429 0.3594 2.3594
|
|||
|
23 C :fyyz -0.5545 -0.1955 -0.0066 0.3453 -0.0429 0.3594 2.3594
|
|||
|
24 C :fzzz -0.3930 -0.3125 -0.0000 0.2861 -0.0465 0.4949 2.0939
|
|||
|
25 C :g500 0.0049 0.0114 0.0974 -0.0033 -0.0071 -0.0401 0.0266
|
|||
|
26 C :g500 0.0097 0.0229 0.0000 -0.0065 -0.0142 -0.0803 0.0532
|
|||
|
27 C :g500 -0.0023 -0.0082 0.0976 0.0045 -0.0266 0.0338 -0.0536
|
|||
|
28 C :g500 0.0049 0.0114 -0.0974 -0.0033 -0.0071 -0.0401 0.0266
|
|||
|
29 C :g500 -0.0023 -0.0082 -0.0976 0.0045 -0.0266 0.0338 -0.0536
|
|||
|
30 C :g500 0.0073 -0.0300 0.0000 -0.0031 -0.0205 0.0930 -0.1231
|
|||
|
31 O :s 0.0370 0.0033 -0.0000 0.1303 0.0002 -0.0136 -0.0120
|
|||
|
32 O :s -0.0327 -0.2364 -0.0000 0.1541 0.0169 -0.1653 -0.1544
|
|||
|
33 O :s -0.1218 -0.1858 0.0000 -1.7169 0.0601 0.2588 -0.5093
|
|||
|
34 O :s -0.6673 0.0645 -0.0000 -2.1512 0.1219 -0.2485 0.1131
|
|||
|
35 O :s -2.9550 3.1288 -0.0000 16.2108 -1.5787 -4.7988 14.8292
|
|||
|
36 O :pz -0.1534 0.5388 0.0000 0.0387 -0.1871 0.5912 -0.4242
|
|||
|
37 O :pz 0.1041 0.1728 -0.0000 -0.1199 0.1047 -0.7512 0.9108
|
|||
|
38 O :pz -0.1634 -0.8788 0.0000 0.2604 -0.4860 3.3699 -4.2013
|
|||
|
39 O :pz 3.3395 -0.4474 0.0000 -3.5235 1.2673 -0.1246 -4.4367
|
|||
|
40 O :dxx -0.0096 -0.0063 0.0040 -0.0541 0.0030 0.0030 -0.0079
|
|||
|
41 O :dyy -0.0096 -0.0063 -0.0040 -0.0541 0.0030 0.0030 -0.0079
|
|||
|
42 O :dzz -0.0223 0.0033 0.0000 -0.0479 -0.0055 0.0051 0.0250
|
|||
|
43 O :dxx -0.0265 -0.0121 -0.0054 -0.1089 -0.0010 0.0191 -0.0291
|
|||
|
44 O :dyy -0.0265 -0.0121 0.0054 -0.1089 -0.0010 0.0191 -0.0291
|
|||
|
45 O :dzz 0.0619 -0.0261 0.0000 -0.1727 0.0277 0.0291 -0.1173
|
|||
|
46 O :dxx -0.1089 -0.1809 0.0222 -1.6848 0.0773 0.1510 -0.4409
|
|||
|
47 O :dyy -0.1089 -0.1809 -0.0222 -1.6848 0.0773 0.1510 -0.4409
|
|||
|
48 O :dzz -0.5977 0.0571 0.0000 -1.4103 -0.0324 0.1794 0.1350
|
|||
|
49 O :fxxz 0.0088 0.0012 -0.0009 -0.0019 0.0022 -0.0147 0.0149
|
|||
|
50 O :fyyz 0.0088 0.0012 0.0009 -0.0019 0.0022 -0.0147 0.0149
|
|||
|
52 O :fxxz 0.0771 0.0565 -0.0001 -0.0390 0.0331 -0.2955 0.3534
|
|||
|
53 O :fyyz 0.0771 0.0565 0.0001 -0.0390 0.0331 -0.2955 0.3534
|
|||
|
54 O :fzzz 0.1412 0.0435 -0.0000 -0.0787 0.0634 -0.3091 0.2365
|
|||
|
55 O :g500 -0.0013 -0.0025 0.0011 -0.0194 0.0011 0.0029 -0.0064
|
|||
|
56 O :g500 -0.0025 -0.0049 0.0000 -0.0387 0.0022 0.0057 -0.0128
|
|||
|
57 O :g500 -0.0077 -0.0009 0.0012 -0.0363 0.0023 -0.0004 0.0033
|
|||
|
58 O :g500 -0.0013 -0.0025 -0.0011 -0.0194 0.0011 0.0029 -0.0064
|
|||
|
59 O :g500 -0.0077 -0.0009 -0.0012 -0.0363 0.0023 -0.0004 0.0033
|
|||
|
60 O :g500 -0.0120 0.0021 0.0000 -0.0134 -0.0032 -0.0021 0.0205
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx 0.0585
|
|||
|
11 C :dyy -0.0585
|
|||
|
13 C :dxx -0.3324
|
|||
|
14 C :dyy 0.3324
|
|||
|
16 C :dxx 0.2474
|
|||
|
17 C :dyy -0.2474
|
|||
|
22 C :fxxz -0.0863
|
|||
|
23 C :fyyz 0.0863
|
|||
|
25 C :g500 0.0282
|
|||
|
27 C :g500 0.0322
|
|||
|
28 C :g500 -0.0282
|
|||
|
29 C :g500 -0.0322
|
|||
|
40 O :dxx -0.0387
|
|||
|
41 O :dyy 0.0387
|
|||
|
43 O :dxx 0.1176
|
|||
|
44 O :dyy -0.1176
|
|||
|
46 O :dxx -0.5164
|
|||
|
47 O :dyy 0.5164
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
|
|||
|
2 C :px 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
|
|||
|
3 C :px 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
|
|||
|
4 C :px 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
|
|||
|
5 C :dxz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
|
|||
|
6 C :dxz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
|
|||
|
7 C :dxz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
|
|||
|
8 C :fxxx -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
|
|||
|
9 C :fxyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
|
|||
|
10 C :fxzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
|
|||
|
11 C :fxxx -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
|
|||
|
12 C :fxyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
|
|||
|
13 C :fxzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
|
|||
|
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
|
|||
|
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
|
|||
|
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
|
|||
|
17 O :px -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
|
|||
|
18 O :px 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
|
|||
|
19 O :px -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
|
|||
|
20 O :px -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
|
|||
|
21 O :dxz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
|
|||
|
22 O :dxz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
|
|||
|
23 O :dxz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
|
|||
|
24 O :fxxx -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
|
|||
|
25 O :fxyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
|
|||
|
26 O :fxzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
|
|||
|
27 O :fxxx 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
|
|||
|
28 O :fxyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
|
|||
|
29 O :fxzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
|
|||
|
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0924 -0.0000 -0.0080 1.0219
|
|||
|
2 C :px 0.0978 0.0000 0.1410 -2.5243
|
|||
|
3 C :px -0.6772 0.0000 -0.3845 11.6630
|
|||
|
4 C :px -0.1421 0.0000 0.5519 -1.3189
|
|||
|
5 C :dxz 0.7563 -0.0000 0.6001 0.0487
|
|||
|
6 C :dxz -4.5766 0.0000 -3.7142 -0.2300
|
|||
|
7 C :dxz 0.6543 -0.0000 1.0333 0.0013
|
|||
|
8 C :fxxx 0.0081 0.0231 0.0074 -0.0945
|
|||
|
9 C :fxyy 0.0081 -0.0693 0.0074 -0.0945
|
|||
|
10 C :fxzz -0.0050 0.0000 -0.0374 -0.1028
|
|||
|
11 C :fxxx 0.0818 -0.2142 -0.0859 -1.6981
|
|||
|
12 C :fxyy 0.0818 0.6425 -0.0859 -1.6981
|
|||
|
13 C :fxzz 0.0819 -0.0000 0.5560 -1.6736
|
|||
|
14 C :g500 0.3906 -0.0009 0.3020 0.0219
|
|||
|
15 C :g500 0.3906 0.0027 0.3020 0.0219
|
|||
|
16 C :g500 0.3816 -0.0000 0.3373 0.0121
|
|||
|
17 O :px 0.5679 0.0000 -0.3896 0.1078
|
|||
|
18 O :px 2.7840 0.0000 -2.3966 0.5496
|
|||
|
19 O :px -10.2432 -0.0000 8.6708 -1.9381
|
|||
|
20 O :px 1.1137 0.0000 -1.4273 0.2422
|
|||
|
21 O :dxz -0.0191 -0.0000 -0.0189 0.0003
|
|||
|
22 O :dxz 0.0552 0.0000 0.0569 0.0246
|
|||
|
23 O :dxz -0.6424 0.0000 0.0110 -0.1618
|
|||
|
24 O :fxxx 0.0458 0.0011 -0.0402 0.0082
|
|||
|
25 O :fxyy 0.0458 -0.0032 -0.0402 0.0082
|
|||
|
26 O :fxzz 0.0387 0.0000 -0.0279 0.0020
|
|||
|
27 O :fxxx 1.1800 -0.0100 -0.9980 0.2134
|
|||
|
28 O :fxyy 1.1800 0.0301 -0.9980 0.2134
|
|||
|
29 O :fxzz 1.1995 0.0000 -1.1630 0.2564
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
|
|||
|
2 C :py 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
|
|||
|
3 C :py 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
|
|||
|
4 C :py 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
|
|||
|
5 C :dyz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
|
|||
|
6 C :dyz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
|
|||
|
7 C :dyz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
|
|||
|
8 C :fxxy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
|
|||
|
9 C :fyyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
|
|||
|
10 C :fyzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
|
|||
|
11 C :fxxy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
|
|||
|
12 C :fyyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
|
|||
|
13 C :fyzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
|
|||
|
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
|
|||
|
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
|
|||
|
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
|
|||
|
17 O :py -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
|
|||
|
18 O :py 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
|
|||
|
19 O :py -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
|
|||
|
20 O :py -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
|
|||
|
21 O :dyz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
|
|||
|
22 O :dyz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
|
|||
|
23 O :dyz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
|
|||
|
24 O :fxxy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
|
|||
|
25 O :fyyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
|
|||
|
26 O :fyzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
|
|||
|
27 O :fxxy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
|
|||
|
28 O :fyyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
|
|||
|
29 O :fyzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
|
|||
|
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0924 -0.0000 -0.0080 1.0219
|
|||
|
2 C :py 0.0978 -0.0000 0.1410 -2.5243
|
|||
|
3 C :py -0.6772 0.0000 -0.3845 11.6630
|
|||
|
4 C :py -0.1421 0.0000 0.5519 -1.3189
|
|||
|
5 C :dyz 0.7563 -0.0000 0.6001 0.0487
|
|||
|
6 C :dyz -4.5766 0.0000 -3.7142 -0.2300
|
|||
|
7 C :dyz 0.6543 -0.0000 1.0333 0.0013
|
|||
|
8 C :fxxy 0.0081 -0.0693 0.0074 -0.0945
|
|||
|
9 C :fyyy 0.0081 0.0231 0.0074 -0.0945
|
|||
|
10 C :fyzz -0.0050 0.0000 -0.0374 -0.1028
|
|||
|
11 C :fxxy 0.0818 0.6425 -0.0859 -1.6981
|
|||
|
12 C :fyyy 0.0818 -0.2142 -0.0859 -1.6981
|
|||
|
13 C :fyzz 0.0819 -0.0000 0.5560 -1.6736
|
|||
|
14 C :g500 0.3906 0.0027 0.3020 0.0219
|
|||
|
15 C :g500 0.3906 -0.0009 0.3020 0.0219
|
|||
|
16 C :g500 0.3816 -0.0000 0.3373 0.0121
|
|||
|
17 O :py 0.5679 -0.0000 -0.3896 0.1078
|
|||
|
18 O :py 2.7840 0.0000 -2.3966 0.5496
|
|||
|
19 O :py -10.2432 -0.0000 8.6708 -1.9381
|
|||
|
20 O :py 1.1137 0.0000 -1.4273 0.2422
|
|||
|
21 O :dyz -0.0191 -0.0000 -0.0189 0.0003
|
|||
|
22 O :dyz 0.0552 0.0000 0.0569 0.0246
|
|||
|
23 O :dyz -0.6424 0.0000 0.0110 -0.1618
|
|||
|
24 O :fxxy 0.0458 -0.0032 -0.0402 0.0082
|
|||
|
25 O :fyyy 0.0458 0.0011 -0.0402 0.0082
|
|||
|
26 O :fyzz 0.0387 0.0000 -0.0279 0.0020
|
|||
|
27 O :fxxy 1.1800 0.0301 -0.9980 0.2134
|
|||
|
28 O :fyyy 1.1800 -0.0100 -0.9980 0.2134
|
|||
|
29 O :fyzz 1.1995 0.0000 -1.1630 0.2564
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.4046 -0.1171 -1.1558 0.0813 -1.2598 2.3774 -0.1464
|
|||
|
2 C :dxy 2.0927 0.6649 6.9658 -0.4826 5.5081 -10.9551 0.6317
|
|||
|
3 C :dxy -1.2982 -0.4948 -1.1971 0.2944 -0.5184 0.9451 -0.2726
|
|||
|
4 C :fxyz 0.0007 -0.0196 0.0021 -0.1109 0.0551 0.0525 -0.0155
|
|||
|
5 C :fxyz -0.0132 0.1727 0.0245 1.1418 -0.3568 -0.2792 -0.2773
|
|||
|
6 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
|
|||
|
7 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
|
|||
|
8 C :g500 -0.1951 -0.0643 -0.5977 0.0448 -0.5101 1.2254 -0.0882
|
|||
|
9 O :dxy -0.0080 0.0775 -0.0107 -0.0160 -0.0153 0.0020 -0.0236
|
|||
|
10 O :dxy 0.0108 -0.2352 0.0549 0.0411 0.3579 0.1188 -0.9006
|
|||
|
11 O :dxy -0.0443 1.0328 -0.0797 -0.6784 -0.0487 0.0412 0.9072
|
|||
|
12 O :fxyz 0.0019 -0.0014 0.0029 -0.0022 0.0636 0.0415 0.0359
|
|||
|
13 O :fxyz 0.0002 0.0022 -0.0343 -0.0190 -0.7976 -0.5885 -0.4471
|
|||
|
14 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
|
|||
|
15 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
|
|||
|
16 O :g500 -0.0024 0.0140 -0.0017 -0.0069 -0.0022 0.0060 -0.0451
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 0.2791 0.0417
|
|||
|
2 C :dxy 0.0000 -1.3836 -0.1928
|
|||
|
3 C :dxy -0.0000 0.0032 -0.0763
|
|||
|
4 C :fxyz 0.0000 -0.2312 1.1677
|
|||
|
5 C :fxyz -0.0000 -0.2493 -0.7176
|
|||
|
6 C :g500 -0.2886 0.2441 0.0498
|
|||
|
7 C :g500 0.2886 0.2441 0.0498
|
|||
|
8 C :g500 0.0000 -0.5420 -0.1909
|
|||
|
9 O :dxy -0.0000 0.0409 -0.0339
|
|||
|
10 O :dxy 0.0000 -0.0142 0.0853
|
|||
|
11 O :dxy 0.0000 0.2792 0.2808
|
|||
|
12 O :fxyz 0.0000 0.0442 0.0031
|
|||
|
13 O :fxyz 0.0000 -0.6530 -0.1883
|
|||
|
14 O :g500 -0.0033 0.0252 -0.0210
|
|||
|
15 O :g500 0.0033 0.0252 -0.0210
|
|||
|
16 O :g500 0.0000 -0.0489 0.0236
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.46 seconds
|
|||
|
Total wall time used in SIRIUS : 0.90 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:07:36 2020
|
|||
|
Host name : nazare073.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.1927788763038762
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.1908189733340180
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.2056785123291576
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.2142651556786035
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.2140419746135791
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.2138649848527621
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.2139211237280136
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.2139247137444187
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.2139200439543600
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.2139200147467761
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.2139200246142821
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.213920024614
|
|||
|
Final 2-norm of the CC vector function: 5.18568893D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
|
|||
|
Total MP2 energy: -113.1927788763
|
|||
|
|
|||
|
Total CC2 energy: -113.2139200246
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2792482525 7.5987314896
|
|||
|
2 0.3638621963 9.9011940229
|
|||
|
3 0.4841978001 13.1756923712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.934671772082766
|
|||
|
@@ 1 2 -112.850057828319407
|
|||
|
@@ 1 3 -112.729722224549249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7031 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.662602 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.662602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091701 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.053116 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091701 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.053116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 4 5 | 224 | | 0.213114 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.610061 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098735 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.163614 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9143
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0932
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.807618 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.470079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.080327 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.080327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9413
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194286
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047465
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2169838590 5.9044311542
|
|||
|
2 0.2445426661 6.6543444432
|
|||
|
3 0.4417070701 12.0194607927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.996936165628043
|
|||
|
@@ 1 2 -112.969377358507117
|
|||
|
@@ 1 3 -112.772212954515709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6239 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7786 % / 0.5975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.669787 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.669787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198619
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3182 % / 1.2821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8416
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.672372 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.672372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.072765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3163 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5604 % / 1.1232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6416
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.881842 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.328270 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.272978 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.031084 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039626 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.031084 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2571333680 6.9969548693
|
|||
|
2 0.4582102149 12.4685342056
|
|||
|
3 0.4953150705 13.4782086891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.956786656633966
|
|||
|
@@ 2 2 -112.755709809751309
|
|||
|
@@ 2 3 -112.718604954088420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.929730 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.218257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088388 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.106126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.887473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.161136 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.128014 |
|
|||
|
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.072220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4190 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7676
|
|||
|
|
|||
|
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 | 156 | | 0.930080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 13 1 5 | 27 233 | 52459 | 0.051378 |
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.135748 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.066804 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.112895 |
|
|||
|
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.055023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193307
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.19415653
|
|||
|
2 0.48075201
|
|||
|
3 0.48075201
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00123685
|
|||
|
3 -0.00123685
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1942394475 5.2855242355
|
|||
|
2 0.3843443074 10.4585406176
|
|||
|
3 0.4804985348 13.0750302423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.019680577084216
|
|||
|
@@ 2 2 -112.829575717214283
|
|||
|
@@ 2 3 -112.733421489832551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2983 % / 0.7324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.945964 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.264303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.027159 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035647 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.027049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7013 % / 1.8207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.934357 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.267469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.034680 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035948 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.042546 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.041461 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.055507 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5609 % / 1.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1348
|
|||
|
|
|||
|
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 | 156 | | 0.886448 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.356269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.056790 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.044387 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.050745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198064
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027760
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2571333680 6.9969548693
|
|||
|
2 0.4582102149 12.4685342056
|
|||
|
3 0.4953150705 13.4782086891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.956786656633980
|
|||
|
@@ 3 2 -112.755709809751323
|
|||
|
@@ 3 3 -112.718604954088420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.929730 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.218257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.106126 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.887473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.128014 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.161136 |
|
|||
|
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.072220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4190 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7676
|
|||
|
|
|||
|
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 | 172 | | 0.930080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.112895 |
|
|||
|
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.055023 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.135748 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.066804 |
|
|||
|
| 1 1 3 1 | 50 36 1 5 | 221 256 | 57851 | 0.051378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193307
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.19415653
|
|||
|
2 0.48075201
|
|||
|
3 0.48075201
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00123685
|
|||
|
3 -0.00123685
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1942394475 5.2855242355
|
|||
|
2 0.3843443074 10.4585406176
|
|||
|
3 0.4804985348 13.0750302423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.019680577084230
|
|||
|
@@ 3 2 -112.829575717214297
|
|||
|
@@ 3 3 -112.733421489832537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2983 % / 0.7324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.945964 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.264303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027049 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.035647 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.027159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7013 % / 1.8207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.934357 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.267469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038000 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.055507 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.042546 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.035948 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.041461 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.034680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5609 % / 1.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1348
|
|||
|
|
|||
|
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 | 172 | | 0.886448 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.356269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.050745 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.056790 |
|
|||
|
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.044387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198064
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027760
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2681379929 7.2964059472
|
|||
|
2 0.2792482842 7.5987323508
|
|||
|
3 0.5716615948 15.5557032943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.945782031671712
|
|||
|
@@ 4 2 -112.934671740433018
|
|||
|
@@ 4 3 -112.642258429811747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.659393 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.659400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.081713 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.081712 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.081712 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.081713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.656615 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.656612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087360 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087359 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.094392 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.648486 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.648452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105451 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.098373 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.098375 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9395
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056575
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2445409549 6.6542978778
|
|||
|
2 0.2668572445 7.2615550104
|
|||
|
3 0.5716162170 15.5544685016
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.969379069753742
|
|||
|
@@ 4 2 -112.947062780074248
|
|||
|
@@ 4 3 -112.642303807606666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3182 % / 1.2821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.672378 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.672369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034595 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034596 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038170 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3547 % / 1.6084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.673502 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.673505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038047 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.038046 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.045243 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3537 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7115 % / 1.9348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.668551 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.668147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.037955 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.052570 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.048915 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.037980 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.048946 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.052603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032535
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.2139200246142821
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.1604937229552235
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.1778110652772540
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.1832625073849812
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.1834614005827575
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.1834012182217464
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.1832725733397211
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.1832163994194502
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.1832127651353517
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.1832086018912804
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.1832094700753544
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.1832087413830550
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.1832087038580710
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -113.1832086734753346
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -113.1832086794453005
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.183208679445
|
|||
|
Final 2-norm of the CC vector function: 1.81441803D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
|
|||
|
Total RSTAR energy: -113.2139200246
|
|||
|
|
|||
|
Total CCSD energy: -113.1832086794
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2518221088 6.8524281556
|
|||
|
2 0.3885296839 10.5724305053
|
|||
|
3 0.4955441840 13.4844431836
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.931386570628817
|
|||
|
@@ 1 2 -112.794678995554122
|
|||
|
@@ 1 3 -112.687664495454896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.655653 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109357 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.062674 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109357 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.062674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9442
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4595
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.223664 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.256642 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.597387 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.597387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.099321 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.104722 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.099321 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.059026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9294
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2723 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.854426 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.297834 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.207764 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.207764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.056682 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071636 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193155
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051875
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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 0.1936386477 5.2691756414
|
|||
|
2 0.2229921320 6.0679245787
|
|||
|
3 0.4471097445 12.1664750415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.989570031711153
|
|||
|
@@ 1 2 -112.960216547481608
|
|||
|
@@ 1 3 -112.736098934950974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6177 % / 0.6644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.669652 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.669652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2082 % / 1.3897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.672024 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.672024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.073606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3361 % / 1.4659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.835791 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.401346 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.315687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.032979 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198190
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026848
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.2528062599 6.8792082689
|
|||
|
2 0.4461524576 12.1404259402
|
|||
|
3 0.4902794465 13.3411823901
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.930402419543412
|
|||
|
@@ 2 2 -112.737056221838259
|
|||
|
@@ 2 3 -112.692929232903836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7033 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.928740 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.226110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070266 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.826012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.316711 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.154371 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.169248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9138
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6519
|
|||
|
|
|||
|
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 | 156 | | 0.895818 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.290353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.054696 |
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.127952 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.070460 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.077796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052821
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.1858470927 5.0571566445
|
|||
|
2 0.3817054215 10.3867328791
|
|||
|
3 0.4704476515 12.8015317944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.997361586717716
|
|||
|
@@ 2 2 -112.801503257957052
|
|||
|
@@ 2 3 -112.712761027992300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2034 % / 0.9313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.942406 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.272654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034785 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1925 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3803 % / 2.4272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8838
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.929183 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.262852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.036242 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.078088 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039283 |
|
|||
|
| 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.034564 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.058531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2872 % / 1.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3872
|
|||
|
|
|||
|
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 | 156 | | 0.829758 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.453286 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.235217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053524 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.036000 |
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.027795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026829
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.2528062599 6.8792082689
|
|||
|
2 0.4461524576 12.1404259402
|
|||
|
3 0.4902794465 13.3411823901
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.930402419543398
|
|||
|
@@ 3 2 -112.737056221838245
|
|||
|
@@ 3 3 -112.692929232903808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7033 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.928740 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.226110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103482 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.826012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.154371 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.316711 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.169248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9138
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6519
|
|||
|
|
|||
|
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 | 172 | | 0.895818 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.290353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.054696 |
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.077796 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.127952 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.070460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052821
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.1858470927 5.0571566445
|
|||
|
2 0.3817054215 10.3867328791
|
|||
|
3 0.4704476515 12.8015317944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.997361586717702
|
|||
|
@@ 3 2 -112.801503257957052
|
|||
|
@@ 3 3 -112.712761027992272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2034 % / 0.9313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.942406 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.272654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034785 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1925 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3803 % / 2.4272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8838
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.929183 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.262852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039283 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.078088 |
|
|||
|
| 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.034564 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.036242 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.058531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2872 % / 1.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3872
|
|||
|
|
|||
|
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 | 172 | | 0.829758 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.453286 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.235217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.036000 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053524 |
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.027795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026829
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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 0.2474696342 6.7339912971
|
|||
|
2 0.2518218107 6.8524200433
|
|||
|
3 0.5723118323 15.5733971575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.935739045223173
|
|||
|
@@ 4 2 -112.931386868750067
|
|||
|
@@ 4 3 -112.610896847113068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1730 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6943
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.655919 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.655919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090287 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.090287 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.090287 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.090287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9450
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.647265 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.647265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102194 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102194 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113726 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9406
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.648998 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.648969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.095728 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072832 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072835 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.095733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9334
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055521
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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 0.2229929687 6.0679473476
|
|||
|
2 0.2413216288 6.5666955589
|
|||
|
3 0.5708016306 15.5323024788
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.960215710739831
|
|||
|
@@ 4 2 -112.941887050665329
|
|||
|
@@ 4 3 -112.612407048812784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2082 % / 1.3897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.672026 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.672026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032070 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032071 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041536 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.041536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2146 % / 2.0727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.671898 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.671898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037837 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.037837 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.053571 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6963 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3231 % / 1.9806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.669260 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.668924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047849 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.039027 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.039048 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030356
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.1832086794453005
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.2181762355552763
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.2142311895682241
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.2154258319748834
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.2160605733454446
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.2160285870536711
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.2160516976251756
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.2160586502220099
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.2160578858641031
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.2160579375115788
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.2160578927979202
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.2160579022768303
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.216057902277
|
|||
|
Final 2-norm of the CC vector function: 6.80047300D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
|
|||
|
Total RSTAR energy: -113.1832086794
|
|||
|
|
|||
|
Total CC3 energy: -113.2160579023
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
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= 0.495544
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2552101063 6.9446202572
|
|||
|
2 0.3827820864 10.4160304210
|
|||
|
3 0.4794685554 13.0470030769
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.960847795963048
|
|||
|
@@ 1 2 -112.833275815902425
|
|||
|
@@ 1 3 -112.736589346901113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.646594 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.646594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136131 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.083033 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136131 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9418
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.9101 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.0899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.264516 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.247285 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.563659 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.563659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140866 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077276 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.165726 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140866 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.077276 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9240
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.722838 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.533623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075701 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9048
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189764
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063163
|
|||
|
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= 0.479469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255280 6.946529
|
|||
|
2 0.382720 10.414328
|
|||
|
3 0.479611 13.050888
|
|||
|
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= 0.479611
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255280 6.946522
|
|||
|
2 0.382720 10.414337
|
|||
|
3 0.479610 13.050859
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.736447656213159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0553
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.646721 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.646721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.135767 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082776 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.135767 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9418
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.0307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.9693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.263563 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.247193 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.564499 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.564499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140202 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076802 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.164365 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140202 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.076802 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9242
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.723296 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.533565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075587 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9051
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063029
|
|||
|
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= 0.382720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255697 6.957859
|
|||
|
2 0.382460 10.407253
|
|||
|
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= 0.382460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255697 6.957870
|
|||
|
2 0.382459 10.407238
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.833598924784766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5182 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.647431 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.647431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.133701 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081380 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133701 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.258138 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.246848 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.568937 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.568937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.136627 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074183 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.157228 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136627 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.074183 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.089178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9252
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073019
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256204 6.971673
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.256204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256204 6.971653
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.959854370750563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.648224 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.648224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.131385 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.079790 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.131385 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.079790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060874
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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= 0.447110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2039138913 5.5487792412
|
|||
|
2 0.2305579737 6.2738016052
|
|||
|
3 0.4331965547 11.7878778873
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -113.012144011004111
|
|||
|
@@ 1 2 -112.985499928570960
|
|||
|
@@ 1 3 -112.782861347617512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0914 % / 0.7938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.668321 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.668321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2427 % / 2.1639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.669824 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.669824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.101119 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031703 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4323 % / 2.0474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.841155 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.392566 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.297969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039469 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031494
|
|||
|
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= 0.433197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203891 5.548156
|
|||
|
2 0.230567 6.274038
|
|||
|
3 0.433339 11.791762
|
|||
|
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= 0.433339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203892 5.548178
|
|||
|
2 0.230567 6.274055
|
|||
|
3 0.433338 11.791737
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.782719544019869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1226 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0843 % / 0.7931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.668345 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.668345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9484
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6032 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2424 % / 2.1544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.669853 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.669853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.100785 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031592 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4313 % / 2.0437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.841180 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.392555 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.298044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039400 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031464
|
|||
|
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= 0.230567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203656 5.541773
|
|||
|
2 0.230754 6.279124
|
|||
|
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= 0.230754
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203657 5.541795
|
|||
|
2 0.230754 6.279141
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.985303716813448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2184 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9958 % / 0.7858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.668668 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.668668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.073065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 2.0332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.670290 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.670290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.096373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030155
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.203657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203633 5.541129
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -113.012425140785396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9862 % / 0.7849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.668703 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.668703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.072577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026617
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.490279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2498002489 6.7974105475
|
|||
|
2 0.4138921925 11.2625794723
|
|||
|
3 0.4916415352 13.3782467072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.966257653415639
|
|||
|
@@ 2 2 -112.802165709751137
|
|||
|
@@ 2 3 -112.724416367101355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.923950 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.208577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7128 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.697367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237897 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9158
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9681
|
|||
|
|
|||
|
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 | 156 | | 0.865395 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.332968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076750 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063856
|
|||
|
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= 0.491642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249792 6.797194
|
|||
|
2 0.413860 11.261698
|
|||
|
3 0.491641 13.378239
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.724416632420784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.923951 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.208576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.697371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237898 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9158
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9682
|
|||
|
|
|||
|
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 | 156 | | 0.865396 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.332971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076751 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063854
|
|||
|
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= 0.413860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250268 6.810135
|
|||
|
2 0.415524 11.306991
|
|||
|
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= 0.415524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250256 6.809805
|
|||
|
2 0.415487 11.305988
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.800570483489750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.924226 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.209203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094849 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.4936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.5064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.702210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.463575 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.233962 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.275828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9159
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133426
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.250256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251188 6.835174
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.251188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251184 6.835055
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.964874236471289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.924749 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.210364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092193 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.129964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.470448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1832257305 4.9858257506
|
|||
|
2 0.3709231023 10.0933310494
|
|||
|
3 0.4362351656 11.8705626960
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.032832171747771
|
|||
|
@@ 2 2 -112.845134799962821
|
|||
|
@@ 2 3 -112.779822736714195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2999 % / 1.3756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.942214 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.258551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029766 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046352 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2715 % / 7.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.897300 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.250635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087081 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.147475 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.068154 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.138283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.0477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.7908 % / 62.1614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.142375 |
|
|||
|
| 1 2 | 4 1 | 159 | | 0.102777 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.409312 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.104741 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.120648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438840 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.295921 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.534878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.102074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171991
|
|||
|
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= 0.436235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183477 4.992675
|
|||
|
2 0.371306 10.103759
|
|||
|
3 0.437306 11.899696
|
|||
|
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= 0.437306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183472 4.992529
|
|||
|
2 0.371310 10.103866
|
|||
|
3 0.437276 11.898890
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.778781717531857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3338 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2981 % / 1.3681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.942259 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.258760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029582 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046146 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2325 % / 6.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.898516 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.250914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.085489 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.145784 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.067291 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.136741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.8383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.8355 % / 62.3262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.145589 |
|
|||
|
| 1 2 | 4 1 | 159 | | 0.104447 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.404965 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.103480 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.121137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438458 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.296479 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.535971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101663
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172234
|
|||
|
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= 0.371310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183929 5.004952
|
|||
|
2 0.371993 10.122450
|
|||
|
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= 0.371993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183926 5.004868
|
|||
|
2 0.371997 10.122547
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.844061123056790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2952 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.942331 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.259206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029242 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.045755 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1659 % / 6.6608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.900661 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.251433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082689 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.142776 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.065787 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.133833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055953
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.183926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185100 5.036814
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.185100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185095 5.036697
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -113.030962680664160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2877 % / 1.3179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.942502 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.260280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.028413 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.044787 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025343
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.490279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2498002489 6.7974105475
|
|||
|
2 0.4138921925 11.2625794723
|
|||
|
3 0.4916415352 13.3782467072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.966257653415610
|
|||
|
@@ 3 2 -112.802165709751108
|
|||
|
@@ 3 3 -112.724416367101355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.923950 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.208577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7128 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.697367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237897 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9158
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9681
|
|||
|
|
|||
|
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 | 172 | | 0.865395 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.332968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076750 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063856
|
|||
|
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= 0.491642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249792 6.797194
|
|||
|
2 0.413860 11.261698
|
|||
|
3 0.491641 13.378239
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.724416632420784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.923951 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.208576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.697371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237898 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9158
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9682
|
|||
|
|
|||
|
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 | 172 | | 0.865396 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.332971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076751 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063854
|
|||
|
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= 0.413860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250268 6.810135
|
|||
|
2 0.415524 11.306991
|
|||
|
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= 0.415524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250256 6.809805
|
|||
|
2 0.415487 11.305988
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.800570483489722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.924226 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.209203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132735 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.094849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.4936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.5064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.702210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.233962 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.463575 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.275828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9159
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133426
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.250256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251188 6.835174
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.251188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251184 6.835055
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.964874236471260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.924749 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.210364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.129964 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.092193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.470448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1832257305 4.9858257506
|
|||
|
2 0.3709231023 10.0933310494
|
|||
|
3 0.4362351656 11.8705626960
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.032832171747756
|
|||
|
@@ 3 2 -112.845134799962793
|
|||
|
@@ 3 3 -112.779822736714181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2999 % / 1.3756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.942214 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.258551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046352 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038379 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2715 % / 7.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.897300 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.250635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068154 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.147475 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087081 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.138283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.0477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.7908 % / 62.1614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.142375 |
|
|||
|
| 1 3 | 4 1 | 175 | | 0.102777 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.409312 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.104741 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.120648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438840 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.295921 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.534878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.102074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171991
|
|||
|
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= 0.436235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183477 4.992675
|
|||
|
2 0.371306 10.103759
|
|||
|
3 0.437306 11.899696
|
|||
|
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= 0.437306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183472 4.992529
|
|||
|
2 0.371310 10.103866
|
|||
|
3 0.437276 11.898890
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.778781717531842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3338 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2981 % / 1.3681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.942259 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.258760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046146 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038183 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2325 % / 6.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.898516 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.250914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.067291 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.145784 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.085489 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.136741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.8383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.8355 % / 62.3262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.145589 |
|
|||
|
| 1 3 | 4 1 | 175 | | 0.104447 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.404965 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.103480 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.121137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438458 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.296479 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.535971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101663
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172234
|
|||
|
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= 0.371310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183929 5.004952
|
|||
|
2 0.371993 10.122450
|
|||
|
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= 0.371993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183926 5.004868
|
|||
|
2 0.371997 10.122547
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.844061123056761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2952 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.942331 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.259206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.045755 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037806 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1659 % / 6.6608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.900661 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.251433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.065787 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.142776 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082689 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.133833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055953
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.183926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185100 5.036814
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.185100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185095 5.036697
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -113.030962680664146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2877 % / 1.3179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.942502 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.260280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.044787 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036820 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.028413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025343
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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= 0.572312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2509622691 6.8290307271
|
|||
|
2 0.2548542783 6.9349376831
|
|||
|
3 0.5169382916 14.0666064647
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.965095633159848
|
|||
|
@@ 4 2 -112.961203624023824
|
|||
|
@@ 4 3 -112.699119610707754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.642583 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.642583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121782 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.121782 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.121782 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.121782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9408
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5132 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4868 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.632920 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.632920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.128649 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.128649 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.141853 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.141853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9352
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.045880 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.045880 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.121618 |
|
|||
|
| 4 1 | 3 5 | 67 | | 0.039341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885688 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224159 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197796
|
|||
|
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= 0.516938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251143 6.833952
|
|||
|
2 0.255114 6.942001
|
|||
|
3 0.519170 14.127325
|
|||
|
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= 0.519170
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251131 6.833624
|
|||
|
2 0.255100 6.941618
|
|||
|
3 0.519082 14.124940
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.696975904307948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5182 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.643245 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.643245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.120336 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.120336 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.120336 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9410
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7020 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2980 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.633618 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.633618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127406 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127406 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140545 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9354
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1509
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.045579 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.045579 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.123141 |
|
|||
|
| 4 1 | 3 5 | 67 | | 0.039583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885564 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224414 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197762
|
|||
|
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= 0.255100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251951 6.855929
|
|||
|
2 0.256206 6.971711
|
|||
|
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= 0.256206
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251947 6.855823
|
|||
|
2 0.256201 6.971585
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.959856877956966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.645784 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.645784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114725 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114725 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114725 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.4379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.5621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.636337 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122527 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.122527 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135402 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.135402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070886
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.251947
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251963 6.856268
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.964094689249833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.645806 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.645806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114685 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114685 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114685 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062551
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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= 0.570802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2304925040 6.2720200829
|
|||
|
2 0.2453661547 6.6767527083
|
|||
|
3 0.4715103786 12.8304500707
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.985565398313881
|
|||
|
@@ 4 2 -112.970691747554085
|
|||
|
@@ 4 3 -112.744547523688794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4921 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 2.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.669455 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.669455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045784 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045784 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058874 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9526
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2653 % / 3.1748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.668436 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.668436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050324 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.050324 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.070446 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.8529 % / 90.3909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.089370 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.089370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244258 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833197 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.235955 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.235955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9387
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198236
|
|||
|
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= 0.471510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230543 6.273407
|
|||
|
2 0.245693 6.685657
|
|||
|
3 0.475759 12.946066
|
|||
|
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= 0.475759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230535 6.273172
|
|||
|
2 0.245676 6.685193
|
|||
|
3 0.475585 12.941330
|
|||
|
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= 0.475585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230534 6.273150
|
|||
|
2 0.245676 6.685175
|
|||
|
3 0.475592 12.941524
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.740465616259826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5728 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2431 % / 2.1841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.669745 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.669745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044425 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044425 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057410 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2633 % / 3.0782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.668792 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.668792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.049036 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.049036 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.069018 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.069018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.8368 % / 90.4510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.088338 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.088338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243991 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833724 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.236335 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.236335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9391
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198280
|
|||
|
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= 0.245676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230738 6.278711
|
|||
|
2 0.246391 6.704635
|
|||
|
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= 0.246391
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230741 6.278779
|
|||
|
2 0.246393 6.704692
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.969664989847587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7188 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 2.0410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.670262 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.670262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041955 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041955 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054705 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9529
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197706
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8402 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2589 % / 2.9009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.669444 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.669444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046673 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046673 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.066328 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.066328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035552
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.230741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.230750 6.279029
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.985307823728874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 2.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.670290 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.670290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041823 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041823 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9529
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030158
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
Total MP2 energy: -113.1927788763
|
|||
|
Total CC2 energy: -113.2139200246
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2792483 | 7.59873 | 61287.907 | 94.70 |
|
|||
|
| ^1A1 | 2 | 0.3638622 | 9.90119 | 79858.521 | 91.20 |
|
|||
|
| ^1A1 | 3 | 0.4841978 | 13.17569 | 106269.133 | 94.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2169839 | 5.90443 | 47622.452 | 98.62 |
|
|||
|
| ^3A1 | 2 | 0.2445427 | 6.65434 | 53670.911 | 98.40 |
|
|||
|
| ^3A1 | 3 | 0.4417071 | 12.01946 | 96943.495 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 |
|
|||
|
| ^1B1 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 |
|
|||
|
| ^1B1 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 |
|
|||
|
| ^3B1 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 |
|
|||
|
| ^3B1 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 |
|
|||
|
| ^1B2 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 |
|
|||
|
| ^1B2 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 |
|
|||
|
| ^3B2 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 |
|
|||
|
| ^3B2 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2681380 | 7.29641 | 58849.487 | 94.03 |
|
|||
|
| ^1A2 | 2 | 0.2792483 | 7.59873 | 61287.914 | 93.00 |
|
|||
|
| ^1A2 | 3 | 0.5716616 | 15.55570 | 125465.217 | 92.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2445410 | 6.65430 | 53670.535 | 98.40 |
|
|||
|
| ^3A2 | 2 | 0.2668572 | 7.26156 | 58568.395 | 98.04 |
|
|||
|
| ^3A2 | 3 | 0.5716162 | 15.55447 | 125455.257 | 97.35 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9346717721
|
|||
|
2 ^1A1 -112.8500578283
|
|||
|
3 ^1A1 -112.7297222245
|
|||
|
1 ^3A1 -112.9969361656
|
|||
|
2 ^3A1 -112.9693773585
|
|||
|
3 ^3A1 -112.7722129545
|
|||
|
1 ^1B1 -112.9567866566
|
|||
|
2 ^1B1 -112.7557098098
|
|||
|
3 ^1B1 -112.7186049541
|
|||
|
1 ^3B1 -113.0196805771
|
|||
|
2 ^3B1 -112.8295757172
|
|||
|
3 ^3B1 -112.7334214898
|
|||
|
1 ^1B2 -112.9567866566
|
|||
|
2 ^1B2 -112.7557098098
|
|||
|
3 ^1B2 -112.7186049541
|
|||
|
1 ^3B2 -113.0196805771
|
|||
|
2 ^3B2 -112.8295757172
|
|||
|
3 ^3B2 -112.7334214898
|
|||
|
1 ^1A2 -112.9457820317
|
|||
|
2 ^1A2 -112.9346717404
|
|||
|
3 ^1A2 -112.6422584298
|
|||
|
1 ^3A2 -112.9693790698
|
|||
|
2 ^3A2 -112.9470627801
|
|||
|
3 ^3A2 -112.6423038076
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
Total RSTAR energy: -113.2139200246
|
|||
|
Total CCSD energy: -113.1832086794
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2518221 | 6.85243 | 55268.564 | 92.98 |
|
|||
|
| ^1A1 | 2 | 0.3885297 | 10.57243 | 85272.408 | 92.29 |
|
|||
|
| ^1A1 | 3 | 0.4955442 | 13.48444 | 108759.376 | 93.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1936386 | 5.26918 | 42498.770 | 98.72 |
|
|||
|
| ^3A1 | 2 | 0.2229921 | 6.06792 | 48941.116 | 98.40 |
|
|||
|
| ^3A1 | 3 | 0.4471097 | 12.16648 | 98129.245 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 |
|
|||
|
| ^1B1 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 |
|
|||
|
| ^1B1 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 |
|
|||
|
| ^3B1 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 |
|
|||
|
| ^3B1 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 |
|
|||
|
| ^1B2 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 |
|
|||
|
| ^1B2 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 |
|
|||
|
| ^3B2 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 |
|
|||
|
| ^3B2 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2474696 | 6.73399 | 54313.306 | 93.17 |
|
|||
|
| ^1A2 | 2 | 0.2518218 | 6.85242 | 55268.499 | 90.62 |
|
|||
|
| ^1A2 | 3 | 0.5723118 | 15.57340 | 125607.927 | 92.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2229930 | 6.06795 | 48941.299 | 98.40 |
|
|||
|
| ^3A2 | 2 | 0.2413216 | 6.56670 | 52963.975 | 97.71 |
|
|||
|
| ^3A2 | 3 | 0.5708016 | 15.53230 | 125276.476 | 97.70 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9313865706
|
|||
|
2 ^1A1 -112.7946789956
|
|||
|
3 ^1A1 -112.6876644955
|
|||
|
1 ^3A1 -112.9895700317
|
|||
|
2 ^3A1 -112.9602165475
|
|||
|
3 ^3A1 -112.7360989350
|
|||
|
1 ^1B1 -112.9304024195
|
|||
|
2 ^1B1 -112.7370562218
|
|||
|
3 ^1B1 -112.6929292329
|
|||
|
1 ^3B1 -112.9973615867
|
|||
|
2 ^3B1 -112.8015032580
|
|||
|
3 ^3B1 -112.7127610280
|
|||
|
1 ^1B2 -112.9304024195
|
|||
|
2 ^1B2 -112.7370562218
|
|||
|
3 ^1B2 -112.6929292329
|
|||
|
1 ^3B2 -112.9973615867
|
|||
|
2 ^3B2 -112.8015032580
|
|||
|
3 ^3B2 -112.7127610280
|
|||
|
1 ^1A2 -112.9357390452
|
|||
|
2 ^1A2 -112.9313868688
|
|||
|
3 ^1A2 -112.6108968471
|
|||
|
1 ^3A2 -112.9602157107
|
|||
|
2 ^3A2 -112.9418870507
|
|||
|
3 ^3A2 -112.6124070488
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7069921778
|
|||
|
Total RSTAR energy: -113.1832086794
|
|||
|
Total CC3 energy: -113.2160579023
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2562035 | 6.97165 | 56230.175 | 90.74 |
|
|||
|
| ^1A1 | 2 | 0.3824590 | 10.40724 | 83940.042 | 86.67 |
|
|||
|
| ^1A1 | 3 | 0.4796102 | 13.05086 | 105262.281 | 90.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2036328 | 5.54113 | 44692.225 | 98.23 |
|
|||
|
| ^3A1 | 2 | 0.2307542 | 6.27914 | 50644.689 | 97.73 |
|
|||
|
| ^3A1 | 3 | 0.4333384 | 11.79174 | 95106.776 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 |
|
|||
|
| ^1B1 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 |
|
|||
|
| ^1B1 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 |
|
|||
|
| ^3B1 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 |
|
|||
|
| ^3B1 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 |
|
|||
|
| ^1B2 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 |
|
|||
|
| ^1B2 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 |
|
|||
|
| ^3B2 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 |
|
|||
|
| ^3B2 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2519632 | 6.85627 | 55299.533 | 90.22 |
|
|||
|
| ^1A2 | 2 | 0.2562010 | 6.97158 | 56229.625 | 87.44 |
|
|||
|
| ^1A2 | 3 | 0.5190820 | 14.12494 | 113925.329 | 2.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2307501 | 6.27903 | 50643.788 | 97.73 |
|
|||
|
| ^3A2 | 2 | 0.2463929 | 6.70469 | 54076.993 | 96.84 |
|
|||
|
| ^3A2 | 3 | 0.4755923 | 12.94152 | 104380.441 | 1.71 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9598543708
|
|||
|
2 ^1A1 -112.8335989248
|
|||
|
3 ^1A1 -112.7364476562
|
|||
|
1 ^3A1 -113.0124251408
|
|||
|
2 ^3A1 -112.9853037168
|
|||
|
3 ^3A1 -112.7827195440
|
|||
|
1 ^1B1 -112.9648742365
|
|||
|
2 ^1B1 -112.8005704835
|
|||
|
3 ^1B1 -112.7244166324
|
|||
|
1 ^3B1 -113.0309626807
|
|||
|
2 ^3B1 -112.8440611231
|
|||
|
3 ^3B1 -112.7787817175
|
|||
|
1 ^1B2 -112.9648742365
|
|||
|
2 ^1B2 -112.8005704835
|
|||
|
3 ^1B2 -112.7244166324
|
|||
|
1 ^3B2 -113.0309626807
|
|||
|
2 ^3B2 -112.8440611231
|
|||
|
3 ^3B2 -112.7787817175
|
|||
|
1 ^1A2 -112.9640946892
|
|||
|
2 ^1A2 -112.9598568780
|
|||
|
3 ^1A2 -112.6969759043
|
|||
|
1 ^3A2 -112.9853078237
|
|||
|
2 ^3A2 -112.9696649898
|
|||
|
3 ^3A2 -112.7404656163
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 134609.263 33921.641
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 23:32:58 2020
|
|||
|
Host name : nazare073.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 37 hours 23 minutes 37 seconds
|
|||
|
Total wall time used in DALTON: 9 hours 25 minutes 24 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 23:32:58 2020
|
|||
|
Host name : nazare073.cluster
|