8482 lines
346 KiB
Plaintext
8482 lines
346 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 13:52:55 2020
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Host name : nazare053.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 1.000
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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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|
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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 0.42864927 Isotope 1
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6 : 0.00000000 0.00000000 -0.57135073 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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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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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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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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|
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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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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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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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|
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Isotopic Masses
|
|||
|
---------------
|
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|
|||
|
C 12.000000
|
|||
|
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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|
|||
|
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]
|
|||
|
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
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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 -0.5713507257
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
|
|||
|
|
|||
|
|
|||
|
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 : 0.529177 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 0.529177
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.919934 0.000000 1.000000 0.000000
|
|||
|
IC 1.919934 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 263227.28 MHz ( 8.780317 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 48.000000000000 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 0.00108984 0.00277010 0.00924005
|
|||
|
|
|||
|
|
|||
|
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 4.29 seconds
|
|||
|
Total CPU time used in HERMIT: 4.61 seconds
|
|||
|
Total wall time used in HERMIT: 1.17 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
|
|||
|
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
|
|||
|
-0.034579
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.882841 -0.140259
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.882841 -0.140259
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:52:56 2020
|
|||
|
Host name : nazare053.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 1.17 seconds
|
|||
|
WALL time used in FORMSUP is 0.59 seconds
|
|||
|
@ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.896246
|
|||
|
@ MULPOP C -2.55; O 2.55;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.836447
|
|||
|
@ MULPOP C 0.89; O -0.89;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.872376
|
|||
|
@ MULPOP C 0.48; O -0.48;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869583
|
|||
|
@ MULPOP C 0.60; O -0.60;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869779
|
|||
|
@ MULPOP C 0.59; O -0.59;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869799
|
|||
|
@ MULPOP C 0.60; O -0.60;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869808
|
|||
|
@ MULPOP C 0.60; O -0.60;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869801
|
|||
|
@ MULPOP C 0.60; O -0.60;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869801
|
|||
|
@ MULPOP C 0.60; O -0.60;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.326469624393 8.60D-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 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602
|
|||
|
0.17724744 0.23382794 0.40365085 0.57111917 0.70079289
|
|||
|
0.78181821 0.82966075 1.14258430 1.34905376 1.66787450
|
|||
|
1.74772551 1.81284346 1.93957015 2.12704769 2.26350932
|
|||
|
2.41391059 3.10499750 3.37626380 3.64374552 4.03439801
|
|||
|
|
|||
|
2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
|
|||
|
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
|
|||
|
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
|
|||
|
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
|
|||
|
7.98740219
|
|||
|
|
|||
|
3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
|
|||
|
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
|
|||
|
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
|
|||
|
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
|
|||
|
7.98740219
|
|||
|
|
|||
|
4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552
|
|||
|
4.03439801 5.08481189 5.16675572 5.78375727 7.40241446
|
|||
|
8.74363318 9.72616812 11.19532120 12.20691552 15.61211899
|
|||
|
23.55706442
|
|||
|
|
|||
|
E(LUMO) : 0.17724744 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.45341602 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.63066346 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.456 0.913
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.326469624393
|
|||
|
@ Nuclear repulsion: 48.000000000000
|
|||
|
@ Electronic energy: -156.326469624393
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000860433
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:52:57 2020
|
|||
|
Host name : nazare053.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 -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717
|
|||
|
2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324
|
|||
|
3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459
|
|||
|
4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512
|
|||
|
5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395
|
|||
|
6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629
|
|||
|
7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963
|
|||
|
8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069
|
|||
|
9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815
|
|||
|
10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
|
|||
|
11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
|
|||
|
12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111
|
|||
|
13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
|
|||
|
14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
|
|||
|
15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288
|
|||
|
16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
|
|||
|
17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
|
|||
|
18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229
|
|||
|
19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
|
|||
|
20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
|
|||
|
21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193
|
|||
|
22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
|
|||
|
23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
|
|||
|
24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802
|
|||
|
25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
|
|||
|
26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554
|
|||
|
27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
|
|||
|
28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
|
|||
|
29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
|
|||
|
31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070
|
|||
|
32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633
|
|||
|
33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694
|
|||
|
34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490
|
|||
|
35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822
|
|||
|
36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445
|
|||
|
37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827
|
|||
|
38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461
|
|||
|
39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880
|
|||
|
42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083
|
|||
|
43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
|
|||
|
44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
|
|||
|
45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125
|
|||
|
46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
|
|||
|
47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
|
|||
|
48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318
|
|||
|
52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
|
|||
|
53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
|
|||
|
54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608
|
|||
|
57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
|
|||
|
59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
|
|||
|
60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000
|
|||
|
2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000
|
|||
|
3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000
|
|||
|
4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000
|
|||
|
5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000
|
|||
|
6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000
|
|||
|
7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000
|
|||
|
8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000
|
|||
|
9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000
|
|||
|
10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792
|
|||
|
11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792
|
|||
|
12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000
|
|||
|
13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305
|
|||
|
14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305
|
|||
|
15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000
|
|||
|
16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951
|
|||
|
17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951
|
|||
|
18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000
|
|||
|
19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317
|
|||
|
20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317
|
|||
|
21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000
|
|||
|
22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829
|
|||
|
23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829
|
|||
|
24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000
|
|||
|
25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013
|
|||
|
26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000
|
|||
|
27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689
|
|||
|
28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013
|
|||
|
29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689
|
|||
|
30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000
|
|||
|
31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000
|
|||
|
32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000
|
|||
|
33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000
|
|||
|
34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000
|
|||
|
35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000
|
|||
|
36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000
|
|||
|
37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000
|
|||
|
38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000
|
|||
|
39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000
|
|||
|
40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397
|
|||
|
41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397
|
|||
|
42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000
|
|||
|
43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878
|
|||
|
44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878
|
|||
|
45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000
|
|||
|
46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580
|
|||
|
47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580
|
|||
|
48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000
|
|||
|
49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195
|
|||
|
50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195
|
|||
|
51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000
|
|||
|
52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147
|
|||
|
53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147
|
|||
|
54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000
|
|||
|
55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129
|
|||
|
56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000
|
|||
|
57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432
|
|||
|
58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129
|
|||
|
59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432
|
|||
|
60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 C :s -0.0890
|
|||
|
2 C :s -0.7149
|
|||
|
3 C :s -6.0980
|
|||
|
4 C :s 27.1597
|
|||
|
5 C :s 7.6883
|
|||
|
6 C :pz -0.1038
|
|||
|
7 C :pz 19.6638
|
|||
|
8 C :pz -17.8001
|
|||
|
9 C :pz 1.1641
|
|||
|
10 C :dxx 0.2749
|
|||
|
11 C :dyy 0.2749
|
|||
|
12 C :dzz -0.3741
|
|||
|
13 C :dxx -4.6004
|
|||
|
14 C :dyy -4.6004
|
|||
|
15 C :dzz 6.1482
|
|||
|
16 C :dxx -6.2781
|
|||
|
17 C :dyy -6.2781
|
|||
|
18 C :dzz -3.5278
|
|||
|
19 C :fxxz -0.1607
|
|||
|
20 C :fyyz -0.1607
|
|||
|
21 C :fzzz 0.0901
|
|||
|
22 C :fxxz 3.9192
|
|||
|
23 C :fyyz 3.9192
|
|||
|
24 C :fzzz 4.8597
|
|||
|
25 C :g500 0.1758
|
|||
|
26 C :g500 0.3516
|
|||
|
27 C :g500 -0.2970
|
|||
|
28 C :g500 0.1758
|
|||
|
29 C :g500 -0.2970
|
|||
|
30 C :g500 -0.4285
|
|||
|
31 O :s -0.0360
|
|||
|
32 O :s -0.3926
|
|||
|
33 O :s -6.4374
|
|||
|
34 O :s -38.1747
|
|||
|
35 O :s 36.7787
|
|||
|
36 O :pz 0.0119
|
|||
|
37 O :pz 0.4141
|
|||
|
38 O :pz 4.7649
|
|||
|
39 O :pz -9.0456
|
|||
|
42 O :dzz 0.0220
|
|||
|
43 O :dxx -0.2141
|
|||
|
44 O :dyy -0.2141
|
|||
|
45 O :dzz -0.6071
|
|||
|
46 O :dxx -5.2970
|
|||
|
47 O :dyy -5.2970
|
|||
|
48 O :dzz -1.1407
|
|||
|
51 O :fzzz -0.0181
|
|||
|
52 O :fxxz -0.8687
|
|||
|
53 O :fyyz -0.8687
|
|||
|
54 O :fzzz -1.0179
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
|
|||
|
2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
|
|||
|
3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
|
|||
|
4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
|
|||
|
5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
|
|||
|
6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
|
|||
|
7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
|
|||
|
8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
|||
|
9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
|||
|
10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
|
|||
|
11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
|||
|
12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
|||
|
13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
|
|||
|
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
|||
|
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
|||
|
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
|
|||
|
17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
|
|||
|
18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
|
|||
|
19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
|
|||
|
20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
|
|||
|
21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
|
|||
|
22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
|
|||
|
23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
|
|||
|
24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
|||
|
25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
|||
|
26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
|
|||
|
27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
|||
|
28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
|||
|
29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
|
|||
|
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
|||
|
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
|||
|
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px 0.0000 0.6012 0.7397 0.8488
|
|||
|
2 C :px -0.0000 -1.4787 -2.2243 -8.9850
|
|||
|
3 C :px 0.0000 -0.6230 17.3596 0.1407
|
|||
|
4 C :px -0.0000 -0.8491 0.0772 -0.8565
|
|||
|
5 C :dxz 0.0000 -0.2136 1.0510 -1.6633
|
|||
|
6 C :dxz -0.0000 -2.2491 -5.7994 2.0749
|
|||
|
7 C :dxz -0.0000 -2.1982 2.3224 -1.9516
|
|||
|
8 C :fxxx 0.0140 0.0147 -0.1720 0.2375
|
|||
|
9 C :fxyy -0.0419 0.0147 -0.1720 0.2375
|
|||
|
10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280
|
|||
|
11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654
|
|||
|
12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654
|
|||
|
13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465
|
|||
|
14 C :g500 -0.0232 0.0689 0.4911 -0.4217
|
|||
|
15 C :g500 0.0695 0.0689 0.4911 -0.4217
|
|||
|
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
|
|||
|
17 O :px 0.0000 -0.4559 0.1999 -0.4270
|
|||
|
18 O :px -0.0000 0.3632 1.0929 -3.6149
|
|||
|
19 O :px 0.0000 8.0615 -4.1647 23.9224
|
|||
|
20 O :px -0.0000 1.6543 -4.0406 1.8438
|
|||
|
21 O :dxz 0.0000 0.0587 -0.0264 0.0964
|
|||
|
22 O :dxz -0.0000 -0.8968 0.1372 -2.2262
|
|||
|
23 O :dxz -0.0000 1.3674 1.4386 -4.1348
|
|||
|
24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672
|
|||
|
25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672
|
|||
|
26 O :fxzz 0.0000 0.0241 -0.0351 0.1327
|
|||
|
27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434
|
|||
|
28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434
|
|||
|
29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308
|
|||
|
30 O :g500 -0.0046 0.0579 -0.0317 0.0980
|
|||
|
31 O :g500 0.0138 0.0579 -0.0317 0.0980
|
|||
|
32 O :g500 -0.0000 0.0814 0.0295 0.0163
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
|
|||
|
2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
|
|||
|
3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
|
|||
|
4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
|
|||
|
5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
|
|||
|
6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
|
|||
|
7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
|
|||
|
8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
|||
|
9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
|||
|
10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
|
|||
|
11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
|||
|
12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
|||
|
13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
|
|||
|
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
|||
|
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
|||
|
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
|
|||
|
17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
|
|||
|
18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
|
|||
|
19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
|
|||
|
20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
|
|||
|
21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
|
|||
|
22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
|
|||
|
23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
|
|||
|
24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
|||
|
25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
|||
|
26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
|
|||
|
27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
|||
|
28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
|||
|
29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
|
|||
|
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
|||
|
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
|||
|
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.6012 0.7397 0.8488
|
|||
|
2 C :py -0.0000 -1.4787 -2.2243 -8.9850
|
|||
|
3 C :py -0.0000 -0.6230 17.3596 0.1407
|
|||
|
4 C :py -0.0000 -0.8491 0.0772 -0.8565
|
|||
|
5 C :dyz -0.0000 -0.2136 1.0510 -1.6633
|
|||
|
6 C :dyz -0.0000 -2.2491 -5.7994 2.0749
|
|||
|
7 C :dyz -0.0000 -2.1982 2.3224 -1.9516
|
|||
|
8 C :fxxy -0.0419 0.0147 -0.1720 0.2375
|
|||
|
9 C :fyyy 0.0140 0.0147 -0.1720 0.2375
|
|||
|
10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280
|
|||
|
11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654
|
|||
|
12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654
|
|||
|
13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465
|
|||
|
14 C :g500 0.0695 0.0689 0.4911 -0.4217
|
|||
|
15 C :g500 -0.0232 0.0689 0.4911 -0.4217
|
|||
|
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
|
|||
|
17 O :py 0.0000 -0.4559 0.1999 -0.4270
|
|||
|
18 O :py -0.0000 0.3632 1.0929 -3.6149
|
|||
|
19 O :py 0.0000 8.0615 -4.1647 23.9224
|
|||
|
20 O :py 0.0000 1.6543 -4.0406 1.8438
|
|||
|
21 O :dyz 0.0000 0.0587 -0.0264 0.0964
|
|||
|
22 O :dyz -0.0000 -0.8968 0.1372 -2.2262
|
|||
|
23 O :dyz -0.0000 1.3674 1.4386 -4.1348
|
|||
|
24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672
|
|||
|
25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672
|
|||
|
26 O :fyzz 0.0000 0.0241 -0.0351 0.1327
|
|||
|
27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434
|
|||
|
28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434
|
|||
|
29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308
|
|||
|
30 O :g500 0.0138 0.0579 -0.0317 0.0980
|
|||
|
31 O :g500 -0.0046 0.0579 -0.0317 0.0980
|
|||
|
32 O :g500 0.0000 0.0814 0.0295 0.0163
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000
|
|||
|
2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000
|
|||
|
3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000
|
|||
|
4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000
|
|||
|
5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000
|
|||
|
6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934
|
|||
|
7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934
|
|||
|
8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000
|
|||
|
9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000
|
|||
|
10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000
|
|||
|
11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000
|
|||
|
12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000
|
|||
|
13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000
|
|||
|
14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121
|
|||
|
15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121
|
|||
|
16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -1.3770 0.2359 -0.8635
|
|||
|
2 C :dxy 1.8739 -2.5600 9.1118
|
|||
|
3 C :dxy -0.7870 -0.2268 -0.4229
|
|||
|
4 C :fxyz -0.2210 -0.3108 -0.6213
|
|||
|
5 C :fxyz -1.5481 -1.1796 0.3432
|
|||
|
6 C :g500 -0.5180 0.3196 -1.0534
|
|||
|
7 C :g500 -0.5180 0.3196 -1.0534
|
|||
|
8 C :g500 -0.7680 -0.9658 -1.1246
|
|||
|
9 O :dxy 0.2056 0.0260 0.1037
|
|||
|
10 O :dxy 0.7161 1.2154 0.2104
|
|||
|
11 O :dxy 2.3605 1.1743 -0.4784
|
|||
|
12 O :fxyz -0.0302 -0.1693 -0.1077
|
|||
|
13 O :fxyz -1.8353 0.3164 -0.0273
|
|||
|
14 O :g500 0.1382 0.0391 0.0224
|
|||
|
15 O :g500 0.1382 0.0391 0.0224
|
|||
|
16 O :g500 0.2025 0.0044 0.1197
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.56 seconds
|
|||
|
Total wall time used in SIRIUS : 0.94 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:52:57 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -108.7534562325544556
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -108.7534502536258145
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -108.7548310448195821
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -108.7549704319791744
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -108.7549226243813223
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -108.7549195603736649
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -108.7549231598285360
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -108.7549231552075355
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -108.754923155208
|
|||
|
Final 2-norm of the CC vector function: 1.74614210D-05
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
|
|||
|
Total MP2 energy: -108.7534562326
|
|||
|
|
|||
|
Total CC2 energy: -108.7549231552
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.166
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3926076508 10.6833976290
|
|||
|
2 0.4528270759 12.3220515425
|
|||
|
3 0.4974729387 13.5369272678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.362315504433667
|
|||
|
@@ 1 2 -108.302096079326631
|
|||
|
@@ 1 3 -108.257450216551220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8108
|
|||
|
|
|||
|
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 | | 0.978795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.045516 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063376 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070780 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.037225 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.204099 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.947571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.052158 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087278 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.049139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4800 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.947827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.073989 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.058327 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.059260 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.044060 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.044060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042521
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.166
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3635703188 9.8932516326
|
|||
|
2 0.4207963864 11.4504521454
|
|||
|
3 0.4695723225 12.7777128820
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.391352836393850
|
|||
|
@@ 1 2 -108.334126768772791
|
|||
|
@@ 1 3 -108.285350832705717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1375 % / 0.4319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2155
|
|||
|
|
|||
|
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 | | 0.885516 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.416130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022499 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.015455 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021610 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2679 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1510 % / 0.5811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6443
|
|||
|
|
|||
|
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 | | -0.425820 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.868596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041701 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4221 % / 0.8995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.955186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.024757 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.023166 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.026591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198674
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022992
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3835248237 10.4362413305
|
|||
|
2 0.5091036567 13.8534152057
|
|||
|
3 0.5891734918 16.0322262515
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.371398331553934
|
|||
|
@@ 2 2 -108.245819498489070
|
|||
|
@@ 2 3 -108.165749663413365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3257
|
|||
|
|
|||
|
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 | | 0.973717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.080447 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.090444 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.043396 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.057791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5141
|
|||
|
|
|||
|
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 | | 0.953496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047968 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2601 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.959559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.034560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033105
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3610803689 9.8254966489
|
|||
|
2 0.5060048656 13.7690928088
|
|||
|
3 0.5377702022 14.6334715895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.393842786302542
|
|||
|
@@ 2 2 -108.248918289650661
|
|||
|
@@ 2 3 -108.217152952979745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1234 % / 0.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4829
|
|||
|
|
|||
|
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 | | 0.960563 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.221673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022492 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.032704 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199361
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4622 % / 1.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8544
|
|||
|
|
|||
|
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 | | 0.960786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3072 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1528 % / 0.5400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.896982 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.333778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016648
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3835248237 10.4362413305
|
|||
|
2 0.5091036567 13.8534152057
|
|||
|
3 0.5891734918 16.0322262515
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.371398331553834
|
|||
|
@@ 3 2 -108.245819498488927
|
|||
|
@@ 3 3 -108.165749663412853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3257
|
|||
|
|
|||
|
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 | | 0.973717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.080447 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.090444 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.043396 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.057791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5141
|
|||
|
|
|||
|
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 | | 0.953496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.075220 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052422 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057748 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.047852 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049703 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.047968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2601 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.959559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.047387 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.061239 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.041387 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.034560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033105
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3610803689 9.8254966489
|
|||
|
2 0.5060048656 13.7690928088
|
|||
|
3 0.5377702022 14.6334715895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.393842786302500
|
|||
|
@@ 3 2 -108.248918289650518
|
|||
|
@@ 3 3 -108.217152952979220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1234 % / 0.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4829
|
|||
|
|
|||
|
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 | | 0.960563 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.221673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022492 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.032704 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199361
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4622 % / 1.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8544
|
|||
|
|
|||
|
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 | | 0.960786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034564 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.027322 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.028757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3072 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1528 % / 0.5400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.896982 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.333778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025633 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016648
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 65
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6890411878 18.7497644968
|
|||
|
2 0.8173029037 22.2399433292
|
|||
|
3 1.0183426907 27.7105142145
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.065881967442408
|
|||
|
@@ 4 2 -107.937620251481988
|
|||
|
@@ 4 3 -107.736580464491723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8790 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5714
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.979005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.048630 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.062121 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.060205 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.048183 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.046752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6573 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.966777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.065414 |
|
|||
|
| 4 1 1 1 | 14 6 1 3 | 14 116 | 67420 | 0.046087 |
|
|||
|
| 4 1 1 1 | 2 6 2 3 | 18 116 | 67424 | 0.041852 |
|
|||
|
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048070 |
|
|||
|
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2608 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4834
|
|||
|
|
|||
|
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 | | -0.677270 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.677270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.048125 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.048125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195203
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043539
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 65
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6747254247 18.3602127690
|
|||
|
2 0.8166906358 22.2232826704
|
|||
|
3 1.0137633313 27.5859035060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.080197730459943
|
|||
|
@@ 4 2 -107.938232519446430
|
|||
|
@@ 4 3 -107.741159823905747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3971 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1155 % / 0.4874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.991108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.022815 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.027930 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.019301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4146 % / 1.0847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.981902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.031769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5768 % / 1.1023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6521
|
|||
|
|
|||
|
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 | | -0.683708 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.683708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005537 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.006839 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.007166 |
|
|||
|
| 3 2 1 1 | 5 1 5 3 | 129 63 | (-) 14141 | 0.005463 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005537 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.006839 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009584 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009599 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009584 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.007166 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.009599 |
|
|||
|
| 3 2 1 1 | 1 5 3 5 | 63 129 | (-) 28991 | -0.005463 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.006168 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006164 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.005929 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.005929 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006164 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.006168 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.017883 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.019731 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.017383 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.018763 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005232 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005224 |
|
|||
|
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.009272 |
|
|||
|
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.009493 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.014411 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.015756 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006602 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007003 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.009927 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.018845 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.024047 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006317 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005211 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.016324 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.019859 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006650 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007855 |
|
|||
|
| 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | -0.007429 |
|
|||
|
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.008743 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011452 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012184 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014084 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008136 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008709 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008777 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009000 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.006437 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008605 |
|
|||
|
| 4 1 1 1 | 10 45 3 5 | 42 265 | (-) 88606 | -0.005253 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.016324 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.019859 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006650 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007855 |
|
|||
|
| 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | -0.007429 |
|
|||
|
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.008743 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011452 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014084 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.008709 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009000 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012184 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008136 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.006437 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008605 |
|
|||
|
| 3 1 2 1 | 23 26 1 4 | 103 191 | (-) 78159 | -0.005253 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.017883 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.019731 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.017383 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.018763 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005232 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.005224 |
|
|||
|
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.009272 |
|
|||
|
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.009493 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.014411 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.015756 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006602 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007003 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012758 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015765 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.009180 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010493 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012758 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015765 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.009180 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010493 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.009927 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.018845 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.024047 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006317 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005211 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198314
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005183
|
|||
|
|
|||
|
|
|||
|
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 : -108.7549231552075355
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -108.7605718157580412
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -108.7643485571644675
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -108.7644379623761210
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -108.7643571670956391
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -108.7643600049900527
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -108.7643612999230811
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -108.7643607586162631
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -108.7643606829448260
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -108.7643607032602802
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -108.7643607009884903
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -108.764360700988
|
|||
|
Final 2-norm of the CC vector function: 3.99617290D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
|
|||
|
Total RSTAR energy: -108.7549231552
|
|||
|
|
|||
|
Total CCSD energy: -108.7643607010
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.3927084291 10.6861399469
|
|||
|
2 0.4514255627 12.2839144292
|
|||
|
3 0.5079443590 13.8218691104
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.371652271882738
|
|||
|
@@ 1 2 -108.312935138275648
|
|||
|
@@ 1 3 -108.256416341976077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1562
|
|||
|
|
|||
|
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 | | 0.974484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.043134 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.065803 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084877 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.049898 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.058394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0881
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.949439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.065274 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.100650 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.077197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196246
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6790 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.953619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.063898 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.053380 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.044269 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.060642 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.046423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041574
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3637976541 9.8994377409
|
|||
|
2 0.4206982245 11.4477810243
|
|||
|
3 0.4756719153 12.9436912452
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.400563046871000
|
|||
|
@@ 1 2 -108.343662476450902
|
|||
|
@@ 1 3 -108.288688785684982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1280 % / 0.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1541
|
|||
|
|
|||
|
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 | | 0.884581 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.416567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024378 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017540 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.025466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1349 % / 0.7424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6293
|
|||
|
|
|||
|
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 | | -0.424594 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.867371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.046459 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3663 % / 0.8677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.950371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.025848 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.028798 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.023231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022216
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3822502400 10.4015581450
|
|||
|
2 0.5186224158 14.1124338152
|
|||
|
3 0.5881450561 16.0042410926
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.382110460987235
|
|||
|
@@ 2 2 -108.245738285225229
|
|||
|
@@ 2 3 -108.176215644892835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7034
|
|||
|
|
|||
|
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 | | 0.968704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084569 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103340 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053496 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195627
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5901 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6558
|
|||
|
|
|||
|
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 | | 0.951926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.043243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.955899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.038213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037477
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3597803308 9.7901208123
|
|||
|
2 0.5141692518 13.9912570602
|
|||
|
3 0.5370485436 14.6138342603
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.404580370198289
|
|||
|
@@ 2 2 -108.250191449169790
|
|||
|
@@ 2 3 -108.227312157350852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1097 % / 0.7191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9385
|
|||
|
|
|||
|
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 | | 0.959416 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.223164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027831 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.040114 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019679 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.030910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3728 % / 1.0851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2216
|
|||
|
|
|||
|
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 | | 0.948761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1482 % / 0.7460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.889180 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.331491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018913
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3822502400 10.4015581450
|
|||
|
2 0.5186224158 14.1124338152
|
|||
|
3 0.5881450561 16.0042410926
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.382110460987207
|
|||
|
@@ 3 2 -108.245738285225215
|
|||
|
@@ 3 3 -108.176215644893233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7034
|
|||
|
|
|||
|
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 | | 0.968704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084569 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103340 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053496 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195627
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5901 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6558
|
|||
|
|
|||
|
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 | | 0.951926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.062549 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.045752 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.061228 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.053832 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.043243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.955899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050723 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.073584 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041088 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.052417 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.038213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037477
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3597803308 9.7901208123
|
|||
|
2 0.5141692518 13.9912570602
|
|||
|
3 0.5370485436 14.6138342603
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.404580370198232
|
|||
|
@@ 3 2 -108.250191449169790
|
|||
|
@@ 3 3 -108.227312157351179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1097 % / 0.7191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9385
|
|||
|
|
|||
|
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 | | 0.959416 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.223164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027831 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.040114 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019679 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.030910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3728 % / 1.0851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2216
|
|||
|
|
|||
|
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 | | 0.948761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029184 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.030563 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.026743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1482 % / 0.7460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.889180 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.331491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030715 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030566 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019387 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.020891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018913
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6846444272 18.6301225568
|
|||
|
2 0.8208295493 22.3359082365
|
|||
|
3 1.0145486567 27.6072732961
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.079716273748730
|
|||
|
@@ 4 2 -107.943531151701904
|
|||
|
@@ 4 3 -107.749812044327683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3058 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.971045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.055483 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.047107 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.047107 |
|
|||
|
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.044300 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.073081 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.078917 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057243 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.060406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0452 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.963528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.059236 |
|
|||
|
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.046200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.8689 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.1311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8230
|
|||
|
|
|||
|
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 | | -0.605014 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.605014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.309465 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.108728 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.159934 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.108728 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.159934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096190
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6711888400 18.2639774026
|
|||
|
2 0.8198044456 22.3080137449
|
|||
|
3 1.0175217681 27.6881757749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.093171860993124
|
|||
|
@@ 4 2 -107.944556255436893
|
|||
|
@@ 4 3 -107.746838932846131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1128 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1115 % / 0.7756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.989534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.030834 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038471 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021575 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.027613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3562 % / 1.2511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8241
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.980525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.028903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198386
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4563 % / 1.7286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6911
|
|||
|
|
|||
|
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 | | -0.679252 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.679252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039248 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034700 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039248 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.034700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029562
|
|||
|
|
|||
|
|
|||
|
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 : -108.7643607009884903
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -108.7733379477456737
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -108.7734098680854800
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -108.7735581399299889
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -108.7735828181373279
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -108.7735757894699020
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -108.7735756435709931
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -108.7735762059235043
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -108.7735761297628869
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -108.7735761267905730
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -108.773576126791
|
|||
|
Final 2-norm of the CC vector function: 4.50326489D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
|
|||
|
Total RSTAR energy: -108.7643607010
|
|||
|
|
|||
|
Total CC3 energy: -108.7735761268
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.507944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3913211879 10.6483911923
|
|||
|
2 0.4497719959 12.2389185870
|
|||
|
3 0.5031568682 13.6915948576
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.382254938934253
|
|||
|
@@ 1 2 -108.323804130901181
|
|||
|
@@ 1 3 -108.270419258622454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5817
|
|||
|
|
|||
|
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 | | 0.969896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058154 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094810 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055432 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.945865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110594 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.943143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083249 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065631 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051089 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083777 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9558
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048885
|
|||
|
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= 0.503157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391319 10.648337
|
|||
|
2 0.449769 12.238837
|
|||
|
3 0.503160 13.691668
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.270416559008694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4530 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5818
|
|||
|
|
|||
|
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 | | 0.969897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.058150 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076546 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094808 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055431 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.945862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070982 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110593 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.943168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.083213 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | 0.065609 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.051080 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.083741 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.055947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9558
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048873
|
|||
|
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= 0.449769
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391328 10.648586
|
|||
|
2 0.449773 12.238943
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.323803216480258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5919
|
|||
|
|
|||
|
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 | | 0.969996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057800 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076310 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094599 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055337 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5917 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.945931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070869 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110382 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.081542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041992
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391336 10.648789
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.382240310968797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6019
|
|||
|
|
|||
|
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 | | 0.970093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | -0.057451 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076084 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.094388 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.055243 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.061653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042469
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.475672
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3639899596 9.9046706401
|
|||
|
2 0.4206357934 11.4460821872
|
|||
|
3 0.4734257685 12.8825704823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.409586167160128
|
|||
|
@@ 1 2 -108.352940333371635
|
|||
|
@@ 1 3 -108.300150358264347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1646 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9636
|
|||
|
|
|||
|
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 | | 0.887421 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.408407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028418 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018906 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1754 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5153
|
|||
|
|
|||
|
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 | | -0.409628 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.874236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5251 % / 1.1699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.949913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026039
|
|||
|
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= 0.473426
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.363987 9.904604
|
|||
|
2 0.420633 11.445995
|
|||
|
3 0.473419 12.882379
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.300157407872518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1646 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9635
|
|||
|
|
|||
|
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 | | 0.887425 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.408399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028419 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018907 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1754 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5154
|
|||
|
|
|||
|
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 | | -0.409623 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.874238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053157 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5251 % / 1.1699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.949912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.026080 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035588 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.038736 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.027905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026039
|
|||
|
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= 0.420633
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.363974 9.904240
|
|||
|
2 0.420617 11.445573
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.352959043224899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1640 % / 0.6587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9797
|
|||
|
|
|||
|
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 | | 0.887389 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.408512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028346 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018885 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9113 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.9141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5316
|
|||
|
|
|||
|
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 | | -0.409873 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.874151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053040 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.031272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198908
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020868
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.363974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.363962 9.903918
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.409613810491038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1633 % / 0.6567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9980
|
|||
|
|
|||
|
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 | | 0.887421 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.408488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028268 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018863 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.027347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018110
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.588145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3811950153 10.3728440205
|
|||
|
2 0.5144608385 13.9991915378
|
|||
|
3 0.5867113565 15.9652281432
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.392381111480574
|
|||
|
@@ 2 2 -108.259115288277272
|
|||
|
@@ 2 3 -108.186864770249244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2316
|
|||
|
|
|||
|
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 | | 0.963256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.942591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.950885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041696
|
|||
|
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= 0.586711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381194 10.372828
|
|||
|
2 0.514460 13.999155
|
|||
|
3 0.586711 15.965225
|
|||
|
|
|||
|
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 -108.186864868414503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2317
|
|||
|
|
|||
|
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 | | 0.963257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096610 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114808 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057726 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.942592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.950885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041696
|
|||
|
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= 0.514460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381186 10.372590
|
|||
|
2 0.514502 14.000325
|
|||
|
|
|||
|
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.259073642780464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2427
|
|||
|
|
|||
|
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 | | 0.963406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096282 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114489 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057634 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9156
|
|||
|
|
|||
|
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 | | 0.942877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.050646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049490
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.381186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381174 10.372277
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.392401942907810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2611
|
|||
|
|
|||
|
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 | | 0.963638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.095742 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.113961 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057480 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.079673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045694
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.537049
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3598904832 9.7931182107
|
|||
|
2 0.5106130445 13.8944877360
|
|||
|
3 0.5362054018 14.5908912047
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.413685643632022
|
|||
|
@@ 2 2 -108.262963082310932
|
|||
|
@@ 2 3 -108.237370724958666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8336
|
|||
|
|
|||
|
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 | | 0.958460 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.222865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8724
|
|||
|
|
|||
|
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 | | 0.951013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.893265 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.332019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021000
|
|||
|
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= 0.536205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359889 9.793087
|
|||
|
2 0.510610 13.894404
|
|||
|
3 0.536205 14.590871
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.237371474324050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8336
|
|||
|
|
|||
|
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 | | 0.958460 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.222864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8724
|
|||
|
|
|||
|
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 | | 0.951014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8975 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4710
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.893266 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.332020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021000
|
|||
|
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= 0.510610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359881 9.792865
|
|||
|
2 0.510621 13.894704
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.262955147533901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1424 % / 0.8794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8422
|
|||
|
|
|||
|
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 | | 0.958477 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.222840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031758 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044778 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021250 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9329 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5400 % / 1.5271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8831
|
|||
|
|
|||
|
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 | | 0.951055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 |
|
|||
|
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 |
|
|||
|
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028755
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.359881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359830 9.791462
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.413746519079410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1406 % / 0.8709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8926
|
|||
|
|
|||
|
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 | | 0.958544 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.222763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031543 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.044517 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021180 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.032666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.588145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3811950153 10.3728440205
|
|||
|
2 0.5144608385 13.9991915378
|
|||
|
3 0.5867113565 15.9652281432
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.392381111480674
|
|||
|
@@ 3 2 -108.259115288277258
|
|||
|
@@ 3 3 -108.186864770248164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2316
|
|||
|
|
|||
|
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 | | 0.963256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.942591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.950885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041696
|
|||
|
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= 0.586711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381194 10.372828
|
|||
|
2 0.514460 13.999155
|
|||
|
3 0.586711 15.965225
|
|||
|
|
|||
|
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 -108.186864868413466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2317
|
|||
|
|
|||
|
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 | | 0.963257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096610 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114808 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057726 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.942592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.083338 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058421 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.083541 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064846 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.950885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058836 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.083837 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044780 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.056054 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041696
|
|||
|
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= 0.514460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381186 10.372590
|
|||
|
2 0.514502 14.000325
|
|||
|
|
|||
|
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.259073642780450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2427
|
|||
|
|
|||
|
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 | | 0.963406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096282 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114489 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057634 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9156
|
|||
|
|
|||
|
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 | | 0.942877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.082696 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.058063 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.082772 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064574 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.050646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049490
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.381186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381174 10.372277
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.392401942907910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2611
|
|||
|
|
|||
|
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 | | 0.963638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.095742 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.113961 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057480 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.079673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045694
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.537049
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3598904832 9.7931182107
|
|||
|
2 0.5106130445 13.8944877360
|
|||
|
3 0.5362054018 14.5908912047
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.413685643632135
|
|||
|
@@ 3 2 -108.262963082310876
|
|||
|
@@ 3 3 -108.237370724957628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8336
|
|||
|
|
|||
|
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 | | 0.958460 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.222865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8724
|
|||
|
|
|||
|
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 | | 0.951013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.893265 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.332019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021000
|
|||
|
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= 0.536205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359889 9.793087
|
|||
|
2 0.510610 13.894404
|
|||
|
3 0.536205 14.590871
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.237371474323027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 0.8808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8336
|
|||
|
|
|||
|
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 | | 0.958460 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.222864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031796 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044822 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021262 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5417 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8724
|
|||
|
|
|||
|
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 | | 0.951014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039206 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.030003 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041939 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032536 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8975 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4710
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.893266 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.332020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.036133 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034811 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021474 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | 0.022492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021000
|
|||
|
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= 0.510610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359881 9.792865
|
|||
|
2 0.510621 13.894704
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.262955147533830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1424 % / 0.8794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8422
|
|||
|
|
|||
|
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 | | 0.958477 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.222840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031758 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044778 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021250 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9329 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5400 % / 1.5271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8831
|
|||
|
|
|||
|
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 | | 0.951055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.039094 |
|
|||
|
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.029936 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.041809 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032488 |
|
|||
|
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.030748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028755
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.359881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.359830 9.791462
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.413746519079524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1406 % / 0.8709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8926
|
|||
|
|
|||
|
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 | | 0.958544 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.222763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031543 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.044517 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021180 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.032666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.014549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6827674959 18.5790486559
|
|||
|
2 0.8159588456 22.2033696460
|
|||
|
3 0.9532887776 25.9403071912
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.090808630930795
|
|||
|
@@ 4 2 -107.957617281232046
|
|||
|
@@ 4 3 -107.820287349157056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9038 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.963463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.076337 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.058098 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.058098 |
|
|||
|
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049687 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082461 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086768 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060893 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.947296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.069410 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.069410 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.079017 |
|
|||
|
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.063051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.6674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.3326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3081
|
|||
|
|
|||
|
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 | | -0.182678 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.182678 |
|
|||
|
| 4 1 | 1 4 | 49 | | -0.090866 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.083519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.293926 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.293926 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703850 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.251405 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.251405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9363
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191136
|
|||
|
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= 0.953289
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.682784 18.579504
|
|||
|
2 0.816034 22.205403
|
|||
|
3 0.955459 25.999350
|
|||
|
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= 0.955459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.682784 18.579500
|
|||
|
2 0.816034 22.205412
|
|||
|
3 0.955385 25.997340
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -107.818191439315370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.963637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075744 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057875 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057875 |
|
|||
|
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049616 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.082266 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086596 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060838 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.947854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.067856 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.067856 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.078533 |
|
|||
|
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.062585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.8370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3176
|
|||
|
|
|||
|
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 | | -0.189675 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.189675 |
|
|||
|
| 4 1 | 1 4 | 49 | | -0.088447 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.083076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.287738 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.287738 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.703674 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.253541 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.253541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9359
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060541
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190617
|
|||
|
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= 0.816034
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.682822 18.580525
|
|||
|
2 0.816179 22.209373
|
|||
|
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= 0.816179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.682822 18.580525
|
|||
|
2 0.816179 22.209374
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -107.957396627127920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9601
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.964002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074513 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057398 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057398 |
|
|||
|
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049466 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081860 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086245 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060724 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.948965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.064826 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.064826 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | -0.077525 |
|
|||
|
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.061668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055548
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.682822
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.682857 18.581493
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.090718787685645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.964312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.073470 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056976 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056976 |
|
|||
|
| 3 2 1 1 | 3 3 5 5 | 127 127 | 28603 | -0.049321 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.081502 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.085945 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060620 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | -0.062524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193974
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048725
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.017522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6709511025 18.2575082369
|
|||
|
2 0.8150001571 22.1772824064
|
|||
|
3 0.9803593733 26.6769355717
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.102625024264626
|
|||
|
@@ 4 2 -107.958575969675564
|
|||
|
@@ 4 3 -107.793216753453578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1454 % / 0.9711 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035782 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043325 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023496 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5149 % / 2.1390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.974876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040745 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040745 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.2114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.0990 % / 89.6896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2573
|
|||
|
|
|||
|
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 | | 0.061546 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.061546 |
|
|||
|
| 4 1 | 1 4 | 49 | | 0.219939 |
|
|||
|
| 4 1 | 2 4 | 50 | | 0.061728 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.576429 |
|
|||
|
| 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.220249 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.576429 |
|
|||
|
| 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.220249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9063
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049845
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193689
|
|||
|
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= 0.980359
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670941 18.257223
|
|||
|
2 0.815052 22.178685
|
|||
|
3 0.982835 26.744305
|
|||
|
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= 0.982835
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670944 18.257311
|
|||
|
2 0.815059 22.178878
|
|||
|
3 0.982674 26.739927
|
|||
|
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= 0.982674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670944 18.257305
|
|||
|
2 0.815058 22.178866
|
|||
|
3 0.982685 26.740210
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -107.790891453184457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1449 % / 0.9688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035725 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.043270 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023479 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5124 % / 2.1178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.974998 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.040099 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.040099 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.039373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.1936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.1535 % / 89.6529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2570
|
|||
|
|
|||
|
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 | | 0.065944 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.065944 |
|
|||
|
| 4 1 | 1 4 | 49 | | 0.216824 |
|
|||
|
| 4 1 | 2 4 | 50 | | 0.061516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.575311 |
|
|||
|
| 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | -0.221308 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.575311 |
|
|||
|
| 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | 0.221308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9052
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193707
|
|||
|
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= 0.815058
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670902 18.256173
|
|||
|
2 0.815253 22.184166
|
|||
|
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= 0.815253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670902 18.256179
|
|||
|
2 0.815254 22.184183
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -107.958322376474896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1428 % / 0.9574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035424 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042972 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023385 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5023 % / 2.0329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.975485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.037492 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.037492 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.038676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031845
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670876 18.255472
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.102699855925266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1412 % / 0.9489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.035205 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.042757 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.023316 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.029170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020882
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
Total MP2 energy: -108.7534562326
|
|||
|
Total CC2 energy: -108.7549231552
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3926077 | 10.68340 | 86167.419 | 97.12 |
|
|||
|
| ^1A1 | 2 | 0.4528271 | 12.32205 | 99384.055 | 97.24 |
|
|||
|
| ^1A1 | 3 | 0.4974729 | 13.53693 | 109182.689 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3635703 | 9.89325 | 79794.461 | 99.43 |
|
|||
|
| ^3A1 | 2 | 0.4207964 | 11.45045 | 92354.131 | 99.27 |
|
|||
|
| ^3A1 | 3 | 0.4695723 | 12.77771 | 103059.211 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 |
|
|||
|
| ^1B1 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 |
|
|||
|
| ^1B1 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 |
|
|||
|
| ^3B1 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 |
|
|||
|
| ^3B1 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3835248 | 10.43624 | 84173.969 | 96.59 |
|
|||
|
| ^1B2 | 2 | 0.5091037 | 13.85342 | 111735.336 | 95.32 |
|
|||
|
| ^1B2 | 3 | 0.5891735 | 16.03223 | 129308.634 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3610804 | 9.82550 | 79247.980 | 99.36 |
|
|||
|
| ^3B2 | 2 | 0.5060049 | 13.76909 | 111055.230 | 98.40 |
|
|||
|
| ^3B2 | 3 | 0.5377702 | 14.63347 | 118026.916 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6890412 | 18.74976 | 151227.059 | 96.88 |
|
|||
|
| ^1A2 | 2 | 0.8173029 | 22.23994 | 179377.252 | 95.66 |
|
|||
|
| ^1A2 | 3 | 1.0183427 | 27.71051 | 223500.385 | 95.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6747254 | 18.36021 | 148085.113 | 99.40 |
|
|||
|
| ^3A2 | 2 | 0.8166906 | 22.22328 | 179242.875 | 98.50 |
|
|||
|
| ^3A2 | 3 | 1.0137633 | 27.58590 | 222495.331 | 98.32 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -108.3623155044
|
|||
|
2 ^1A1 -108.3020960793
|
|||
|
3 ^1A1 -108.2574502166
|
|||
|
1 ^3A1 -108.3913528364
|
|||
|
2 ^3A1 -108.3341267688
|
|||
|
3 ^3A1 -108.2853508327
|
|||
|
1 ^1B1 -108.3713983316
|
|||
|
2 ^1B1 -108.2458194985
|
|||
|
3 ^1B1 -108.1657496634
|
|||
|
1 ^3B1 -108.3938427863
|
|||
|
2 ^3B1 -108.2489182897
|
|||
|
3 ^3B1 -108.2171529530
|
|||
|
1 ^1B2 -108.3713983316
|
|||
|
2 ^1B2 -108.2458194985
|
|||
|
3 ^1B2 -108.1657496634
|
|||
|
1 ^3B2 -108.3938427863
|
|||
|
2 ^3B2 -108.2489182897
|
|||
|
3 ^3B2 -108.2171529530
|
|||
|
1 ^1A2 -108.0658819674
|
|||
|
2 ^1A2 -107.9376202515
|
|||
|
3 ^1A2 -107.7365804645
|
|||
|
1 ^3A2 -108.0801977305
|
|||
|
2 ^3A2 -107.9382325194
|
|||
|
3 ^3A2 -107.7411598239
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
Total RSTAR energy: -108.7549231552
|
|||
|
Total CCSD energy: -108.7643607010
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3927084 | 10.68614 | 86189.537 | 96.38 |
|
|||
|
| ^1A1 | 2 | 0.4514256 | 12.28391 | 99076.458 | 96.28 |
|
|||
|
| ^1A1 | 3 | 0.5079444 | 13.82187 | 111480.900 | 95.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3637977 | 9.89944 | 79844.355 | 99.33 |
|
|||
|
| ^3A1 | 2 | 0.4206982 | 11.44778 | 92332.587 | 99.12 |
|
|||
|
| ^3A1 | 3 | 0.4756719 | 12.94369 | 104397.917 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 |
|
|||
|
| ^1B1 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 |
|
|||
|
| ^1B1 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 |
|
|||
|
| ^3B1 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 |
|
|||
|
| ^3B1 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3822502 | 10.40156 | 83894.230 | 95.68 |
|
|||
|
| ^1B2 | 2 | 0.5186224 | 14.11243 | 113824.462 | 95.59 |
|
|||
|
| ^1B2 | 3 | 0.5881451 | 16.00424 | 129082.918 | 96.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3597803 | 9.79012 | 78962.655 | 99.17 |
|
|||
|
| ^3B2 | 2 | 0.5141693 | 13.99126 | 112847.106 | 98.54 |
|
|||
|
| ^3B2 | 3 | 0.5370485 | 14.61383 | 117868.530 | 99.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6846444 | 18.63012 | 150262.082 | 95.31 |
|
|||
|
| ^1A2 | 2 | 0.8208295 | 22.33591 | 180151.261 | 95.05 |
|
|||
|
| ^1A2 | 3 | 1.0145487 | 27.60727 | 222667.690 | 76.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6711888 | 18.26398 | 147308.922 | 99.11 |
|
|||
|
| ^3A2 | 2 | 0.8198044 | 22.30801 | 179926.277 | 98.39 |
|
|||
|
| ^3A2 | 3 | 1.0175218 | 27.68818 | 223320.213 | 97.82 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -108.3716522719
|
|||
|
2 ^1A1 -108.3129351383
|
|||
|
3 ^1A1 -108.2564163420
|
|||
|
1 ^3A1 -108.4005630469
|
|||
|
2 ^3A1 -108.3436624765
|
|||
|
3 ^3A1 -108.2886887857
|
|||
|
1 ^1B1 -108.3821104610
|
|||
|
2 ^1B1 -108.2457382852
|
|||
|
3 ^1B1 -108.1762156449
|
|||
|
1 ^3B1 -108.4045803702
|
|||
|
2 ^3B1 -108.2501914492
|
|||
|
3 ^3B1 -108.2273121574
|
|||
|
1 ^1B2 -108.3821104610
|
|||
|
2 ^1B2 -108.2457382852
|
|||
|
3 ^1B2 -108.1762156449
|
|||
|
1 ^3B2 -108.4045803702
|
|||
|
2 ^3B2 -108.2501914492
|
|||
|
3 ^3B2 -108.2273121574
|
|||
|
1 ^1A2 -108.0797162737
|
|||
|
2 ^1A2 -107.9435311517
|
|||
|
3 ^1A2 -107.7498120443
|
|||
|
1 ^3A2 -108.0931718610
|
|||
|
2 ^3A2 -107.9445562554
|
|||
|
3 ^3A2 -107.7468389328
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.3264696244
|
|||
|
Total RSTAR energy: -108.7643607010
|
|||
|
Total CC3 energy: -108.7735761268
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3913358 | 10.64879 | 85888.283 | 95.49 |
|
|||
|
| ^1A1 | 2 | 0.4497729 | 12.23894 | 98713.743 | 95.59 |
|
|||
|
| ^1A1 | 3 | 0.5031596 | 13.69167 | 110430.760 | 94.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3639623 | 9.90392 | 79880.494 | 99.18 |
|
|||
|
| ^3A1 | 2 | 0.4206171 | 11.44557 | 92314.779 | 98.91 |
|
|||
|
| ^3A1 | 3 | 0.4734187 | 12.88238 | 103903.398 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 |
|
|||
|
| ^1B1 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 |
|
|||
|
| ^1B1 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 |
|
|||
|
| ^3B1 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 |
|
|||
|
| ^3B1 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3811742 | 10.37228 | 83658.063 | 94.78 |
|
|||
|
| ^1B2 | 2 | 0.5145025 | 14.00032 | 112920.242 | 93.88 |
|
|||
|
| ^1B2 | 3 | 0.5867113 | 15.96523 | 128768.236 | 95.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3598296 | 9.79146 | 78973.470 | 98.99 |
|
|||
|
| ^3B2 | 2 | 0.5106210 | 13.89470 | 112068.350 | 97.93 |
|
|||
|
| ^3B2 | 3 | 0.5362047 | 14.59087 | 117683.317 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6828573 | 18.58149 | 149869.861 | 94.06 |
|
|||
|
| ^1A2 | 2 | 0.8161795 | 22.20937 | 179130.693 | 92.29 |
|
|||
|
| ^1A2 | 3 | 0.9553847 | 25.99734 | 209682.700 | 9.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6708763 | 18.25547 | 147240.321 | 98.91 |
|
|||
|
| ^3A2 | 2 | 0.8152538 | 22.18418 | 178927.515 | 97.46 |
|
|||
|
| ^3A2 | 3 | 0.9826847 | 26.74021 | 215674.354 | 6.19 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -108.3822403110
|
|||
|
2 ^1A1 -108.3238032165
|
|||
|
3 ^1A1 -108.2704165590
|
|||
|
1 ^3A1 -108.4096138105
|
|||
|
2 ^3A1 -108.3529590432
|
|||
|
3 ^3A1 -108.3001574079
|
|||
|
1 ^1B1 -108.3924019429
|
|||
|
2 ^1B1 -108.2590736428
|
|||
|
3 ^1B1 -108.1868648684
|
|||
|
1 ^3B1 -108.4137465191
|
|||
|
2 ^3B1 -108.2629551475
|
|||
|
3 ^3B1 -108.2373714743
|
|||
|
1 ^1B2 -108.3924019429
|
|||
|
2 ^1B2 -108.2590736428
|
|||
|
3 ^1B2 -108.1868648684
|
|||
|
1 ^3B2 -108.4137465191
|
|||
|
2 ^3B2 -108.2629551475
|
|||
|
3 ^3B2 -108.2373714743
|
|||
|
1 ^1A2 -108.0907187877
|
|||
|
2 ^1A2 -107.9573966271
|
|||
|
3 ^1A2 -107.8181914393
|
|||
|
1 ^3A2 -108.1026998559
|
|||
|
2 ^3A2 -107.9583223765
|
|||
|
3 ^3A2 -107.7908914532
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 68602.286 17238.703
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:40:16 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 19 hours 3 minutes 30 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 47 minutes 21 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:40:16 2020
|
|||
|
Host name : nazare053.cluster
|