8882 lines
381 KiB
Plaintext
8882 lines
381 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 13:56:36 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 1.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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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|
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SYMADD: Requested addition of symmetry
|
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|
--------------------------------------
|
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|
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Symmetry test threshold: 5.00E-06
|
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|
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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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|
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Symmetry Independent Centres
|
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|
----------------------------
|
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|
8 : 0.00000000 0.00000000 0.55724406 Isotope 1
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6 : 0.00000000 0.00000000 -0.74275594 Isotope 1
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|
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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
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
|||
|
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
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
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
|
|||
|
---------------
|
|||
|
|
|||
|
C 12.000000
|
|||
|
O 15.994915
|
|||
|
|
|||
|
Total mass: 27.994915 amu
|
|||
|
Natural abundance: 98.663 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
|||
|
Atoms and basis sets
|
|||
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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
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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.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7427559434
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
|
|||
|
|
|||
|
|
|||
|
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 : 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.244688 0.000000 1.000000 0.000000
|
|||
|
IC 3.244688 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 155755.79 MHz ( 5.195454 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207
|
|||
|
|
|||
|
|
|||
|
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 4.27 seconds
|
|||
|
Total CPU time used in HERMIT: 4.59 seconds
|
|||
|
Total wall time used in HERMIT: 1.16 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
|
|||
|
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
|
|||
|
-0.045869
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.831542 -0.191558
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.831542 -0.191558
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:56:37 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 -110.431568166 6.06D+00 -1.10D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.961595
|
|||
|
@ MULPOP C -0.72; O 0.72;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -111.310743436 1.80D+00 -8.79D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.915690
|
|||
|
@ MULPOP C 0.31; O -0.31;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -111.391616886 2.66D-01 -8.09D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.937193
|
|||
|
@ MULPOP C 0.07; O -0.07;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -111.396414427 8.79D-02 -4.80D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.935988
|
|||
|
@ MULPOP C 0.11; O -0.11;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -111.396899811 2.17D-02 -4.85D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936431
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -111.396938403 3.22D-03 -3.86D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936406
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -111.396939455 4.27D-04 -1.05D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936419
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -111.396939476 6.66D-05 -2.05D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936417
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -111.396939476 8.32D-06 -4.82D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936417
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -111.396939476 1.07D-06 -7.96D-12 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.936417
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -111.396939476 2.69D-07 -1.14D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -111.396939476119 2.69D-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 -20.63874716 -11.25488456 -1.71894595 -0.80746539 -0.48131238
|
|||
|
0.19001674 0.23684275 0.39484627 0.57248380 0.72421391
|
|||
|
0.79038903 0.81960401 1.13190979 1.36267586 1.63778971
|
|||
|
1.78394123 1.78490446 1.94656766 2.16468153 2.20780315
|
|||
|
2.43069925 2.90005641 3.37861586 3.71711049 4.02928174
|
|||
|
|
|||
|
2 B1 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
|
|||
|
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
|
|||
|
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
|
|||
|
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
|
|||
|
7.78478488
|
|||
|
|
|||
|
3 B2 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
|
|||
|
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
|
|||
|
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
|
|||
|
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
|
|||
|
7.78478488
|
|||
|
|
|||
|
4 A2 0.57248380 1.36267586 1.78394123 2.20780315 3.71711049
|
|||
|
4.02928174 4.65832759 5.09838155 5.83874544 7.45402269
|
|||
|
8.07952851 9.45700948 11.06669452 12.07347673 14.11060846
|
|||
|
22.68666655
|
|||
|
|
|||
|
E(LUMO) : 0.19001674 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.48131238 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.67132912 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.533 0.929
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -111.396939476119
|
|||
|
@ Nuclear repulsion: 36.923076923077
|
|||
|
@ Electronic energy: -148.320016399196
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000269007
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:56:38 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 0.0048 1.0062 -0.0279 -0.0003 -0.0068 0.0063 -0.0104
|
|||
|
2 C :s 0.0114 0.0587 0.8295 -0.4904 0.5500 -0.0948 -0.3100
|
|||
|
3 C :s 0.0009 0.0065 -0.0933 0.0120 0.0060 0.2136 0.4678
|
|||
|
4 C :s -0.0156 -0.0574 -0.3918 0.2035 0.1796 5.7873 -8.3756
|
|||
|
5 C :s -0.0048 -0.0230 -0.2324 0.2031 0.3433 5.6461 4.4405
|
|||
|
6 C :pz 0.0079 0.0880 0.8047 -0.6762 -0.7795 0.1095 0.2352
|
|||
|
7 C :pz -0.0092 -0.0780 -0.1953 0.1379 0.1588 1.0053 2.9696
|
|||
|
8 C :pz 0.0006 -0.0206 -0.2865 0.2151 0.0578 2.1857 -10.7153
|
|||
|
9 C :pz -0.0020 -0.0220 -0.1976 0.1782 0.0894 1.6846 -2.3199
|
|||
|
10 C :dxx -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
|
|||
|
11 C :dyy -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
|
|||
|
12 C :dzz 0.0002 0.0005 0.0216 -0.0167 -0.0064 0.0569 0.0696
|
|||
|
13 C :dxx 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
|
|||
|
14 C :dyy 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
|
|||
|
15 C :dzz -0.0020 -0.0149 -0.0513 0.0401 0.0288 -0.0646 -0.4905
|
|||
|
16 C :dxx 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
|
|||
|
17 C :dyy 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
|
|||
|
18 C :dzz 0.0010 0.0040 0.0100 -0.0046 -0.0405 -0.0992 -3.2364
|
|||
|
19 C :fxxz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
|
|||
|
20 C :fyyz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
|
|||
|
21 C :fzzz 0.0004 0.0030 0.0064 -0.0051 -0.0034 -0.0233 -0.0313
|
|||
|
22 C :fxxz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
|
|||
|
23 C :fyyz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
|
|||
|
24 C :fzzz -0.0010 -0.0047 -0.0078 0.0043 0.0143 0.0367 0.7166
|
|||
|
25 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
|
|||
|
26 C :g500 -0.0005 -0.0033 -0.0053 0.0070 0.0055 0.0264 0.0423
|
|||
|
27 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
|
|||
|
28 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
|
|||
|
29 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
|
|||
|
31 O :s 1.0022 -0.0092 -0.0125 -0.0039 -0.0011 -0.0389 0.0128
|
|||
|
32 O :s 0.0185 0.0283 0.9406 0.2710 -0.2594 -0.3161 0.1529
|
|||
|
33 O :s 0.0009 -0.0045 -0.0292 0.0283 0.0149 0.2292 -0.0350
|
|||
|
34 O :s 0.0057 0.0414 -0.0742 0.1355 -0.1166 -2.4685 -2.2181
|
|||
|
35 O :s -0.0090 -0.0222 -0.2249 0.1146 0.0308 -8.0747 18.5481
|
|||
|
36 O :pz -0.0192 -0.0295 -0.4713 1.0152 0.1060 -0.1924 0.0258
|
|||
|
37 O :pz 0.0063 -0.0096 0.0038 0.0292 0.0097 -0.3140 -0.3351
|
|||
|
38 O :pz 0.0080 0.0494 0.2074 -0.3724 -0.0325 3.2301 3.0434
|
|||
|
39 O :pz 0.0054 0.0105 0.1132 -0.1053 -0.0598 0.8442 -2.9545
|
|||
|
40 O :dxx -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
|
|||
|
41 O :dyy -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
|
|||
|
42 O :dzz 0.0007 0.0003 0.0034 -0.0012 -0.0025 0.0148 -0.0097
|
|||
|
43 O :dxx -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
|
|||
|
44 O :dyy -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
|
|||
|
45 O :dzz -0.0029 0.0110 0.0252 -0.0209 -0.0186 -0.1029 -0.1490
|
|||
|
46 O :dxx -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
|
|||
|
47 O :dyy -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
|
|||
|
48 O :dzz -0.0002 -0.0049 0.0003 0.0430 -0.0018 -0.0300 -0.9706
|
|||
|
49 O :fxxz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
|
|||
|
50 O :fyyz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
|
|||
|
52 O :fxxz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
|
|||
|
53 O :fyyz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
|
|||
|
54 O :fzzz -0.0001 -0.0056 -0.0137 0.0254 0.0058 -0.1838 -0.1291
|
|||
|
57 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
|
|||
|
59 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
|
|||
|
60 O :g500 0.0002 -0.0008 -0.0009 0.0017 0.0004 0.0019 -0.0111
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0085 0.0000 -0.0370 0.0070 -0.0143 -0.0015 0.0000
|
|||
|
2 C :s 0.0829 0.0000 -0.2796 0.1437 0.4476 -0.1281 -0.0000
|
|||
|
3 C :s 1.7745 -0.0000 0.2513 2.1558 0.8580 2.9421 0.0000
|
|||
|
4 C :s 20.6368 0.0000 -9.2197 -4.9218 -9.4587 39.9033 0.0000
|
|||
|
5 C :s -1.9673 -0.0000 -6.1316 1.0673 6.6428 0.3725 0.0000
|
|||
|
6 C :pz 0.0767 -0.0000 0.1277 -0.3040 -0.5151 -0.8320 0.0000
|
|||
|
7 C :pz -1.4928 0.0000 -3.4536 6.9008 5.9341 -2.3490 -0.0000
|
|||
|
8 C :pz 15.7083 -0.0000 -1.6724 -12.1852 -21.7426 36.6250 0.0000
|
|||
|
9 C :pz -0.5600 -0.0000 -2.5964 -1.2478 -1.4802 0.8149 0.0000
|
|||
|
10 C :dxx 0.0128 -0.1971 -0.0032 0.0069 0.0739 0.0639 0.0829
|
|||
|
11 C :dyy 0.0128 0.1971 -0.0032 0.0069 0.0739 0.0639 -0.0829
|
|||
|
12 C :dzz 0.0797 0.0000 -0.0627 0.0847 0.1870 0.1024 0.0000
|
|||
|
13 C :dxx -0.0817 1.0002 0.7258 -0.7205 -1.0598 -0.5564 -0.1946
|
|||
|
14 C :dyy -0.0817 -1.0002 0.7258 -0.7205 -1.0598 -0.5564 0.1946
|
|||
|
15 C :dzz -0.0953 0.0000 -1.0721 1.0201 -1.6551 0.5116 -0.0000
|
|||
|
16 C :dxx 1.7018 -0.6678 1.6631 -3.3902 -3.3518 1.8849 0.5566
|
|||
|
17 C :dyy 1.7018 0.6678 1.6631 -3.3902 -3.3518 1.8849 -0.5566
|
|||
|
18 C :dzz 2.7288 -0.0000 -0.8414 -2.2444 -6.3253 5.0881 0.0000
|
|||
|
19 C :fxxz -0.0548 0.0003 0.0675 -0.0757 -0.0405 -0.1402 0.0566
|
|||
|
20 C :fyyz -0.0548 -0.0003 0.0675 -0.0757 -0.0405 -0.1402 -0.0566
|
|||
|
21 C :fzzz -0.0545 0.0000 -0.0179 0.0048 -0.0920 -0.1094 -0.0000
|
|||
|
22 C :fxxz -1.0055 -0.0513 -0.3304 1.4750 1.6953 -2.2108 0.2478
|
|||
|
23 C :fyyz -1.0055 0.0513 -0.3304 1.4750 1.6953 -2.2108 -0.2478
|
|||
|
24 C :fzzz -0.9908 0.0000 -0.7306 1.6577 1.3101 -2.0063 -0.0000
|
|||
|
25 C :g500 0.0082 -0.0947 -0.0174 0.0309 0.0448 0.0314 0.0346
|
|||
|
26 C :g500 0.0165 0.0000 -0.0348 0.0617 0.0896 0.0629 -0.0000
|
|||
|
27 C :g500 0.0503 -0.1006 0.0482 -0.0508 0.1069 0.0688 0.0877
|
|||
|
28 C :g500 0.0082 0.0947 -0.0174 0.0309 0.0448 0.0314 -0.0346
|
|||
|
29 C :g500 0.0503 0.1006 0.0482 -0.0508 0.1069 0.0688 -0.0877
|
|||
|
30 C :g500 0.0372 -0.0000 0.0358 -0.0643 0.0247 0.0365 0.0000
|
|||
|
31 O :s 0.0165 -0.0000 0.0559 0.0985 -0.0346 0.0191 0.0000
|
|||
|
32 O :s 0.0769 -0.0000 -0.1045 0.1353 -0.1287 0.0115 0.0000
|
|||
|
33 O :s -0.1381 -0.0000 0.5484 -2.4824 0.9708 -0.7206 0.0000
|
|||
|
34 O :s -3.5239 -0.0000 7.9824 -13.8923 -1.9231 -11.9815 0.0000
|
|||
|
35 O :s -21.9628 -0.0000 7.2855 36.0032 24.6496 -39.1253 -0.0000
|
|||
|
36 O :pz -0.2214 0.0000 -0.0800 -0.1397 0.0630 0.4651 -0.0000
|
|||
|
37 O :pz -0.2979 -0.0000 0.2635 -0.1695 -0.8762 -0.6617 -0.0000
|
|||
|
38 O :pz 3.6015 0.0000 -5.2053 6.1059 7.1198 8.8864 0.0000
|
|||
|
39 O :pz 7.3571 0.0000 2.3254 -6.8157 -2.9463 7.8299 0.0000
|
|||
|
40 O :dxx -0.0068 -0.0009 -0.0187 -0.0423 0.0212 -0.0065 -0.0424
|
|||
|
41 O :dyy -0.0068 0.0009 -0.0187 -0.0423 0.0212 -0.0065 0.0424
|
|||
|
42 O :dzz -0.0029 0.0000 -0.0384 -0.0266 -0.0050 -0.0060 -0.0000
|
|||
|
43 O :dxx -0.0194 -0.0169 -0.0237 -0.0953 0.0807 -0.0231 0.0736
|
|||
|
44 O :dyy -0.0194 0.0169 -0.0237 -0.0953 0.0807 -0.0231 -0.0736
|
|||
|
45 O :dzz -0.0413 0.0000 0.4127 -0.7415 -0.2004 -0.3053 -0.0000
|
|||
|
46 O :dxx -0.1030 0.0464 0.2736 -2.8412 0.2718 -0.7608 -0.9867
|
|||
|
47 O :dyy -0.1030 -0.0464 0.2736 -2.8412 0.2718 -0.7608 0.9867
|
|||
|
48 O :dzz -0.7684 -0.0000 -0.1036 -3.1873 -1.2802 -1.7361 -0.0000
|
|||
|
49 O :fxxz -0.0062 0.0030 0.0195 -0.0101 -0.0242 -0.0227 0.0029
|
|||
|
50 O :fyyz -0.0062 -0.0030 0.0195 -0.0101 -0.0242 -0.0227 -0.0029
|
|||
|
51 O :fzzz 0.0033 -0.0000 -0.0051 0.0257 0.0164 0.0109 0.0000
|
|||
|
52 O :fxxz -0.1313 -0.0155 0.4049 -0.4047 -0.5476 -0.3809 0.1745
|
|||
|
53 O :fyyz -0.1313 0.0155 0.4049 -0.4047 -0.5476 -0.3809 -0.1745
|
|||
|
54 O :fzzz -0.1051 -0.0000 0.3783 -0.2693 -0.2912 -0.3576 -0.0000
|
|||
|
55 O :g500 -0.0016 0.0012 -0.0038 -0.0164 0.0107 -0.0046 -0.0109
|
|||
|
56 O :g500 -0.0032 0.0000 -0.0076 -0.0328 0.0214 -0.0092 -0.0000
|
|||
|
57 O :g500 0.0001 -0.0000 -0.0262 -0.0164 0.0103 0.0078 -0.0310
|
|||
|
58 O :g500 -0.0016 -0.0012 -0.0038 -0.0164 0.0107 -0.0046 0.0109
|
|||
|
59 O :g500 0.0001 0.0000 -0.0262 -0.0164 0.0103 0.0078 0.0310
|
|||
|
60 O :g500 -0.0060 -0.0000 -0.0179 -0.0071 -0.0218 -0.0043 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 C :s -0.1411
|
|||
|
2 C :s -0.8196
|
|||
|
3 C :s 6.3852
|
|||
|
4 C :s -14.6984
|
|||
|
5 C :s -1.4035
|
|||
|
6 C :pz -0.1899
|
|||
|
7 C :pz -0.8839
|
|||
|
8 C :pz -12.2877
|
|||
|
9 C :pz -1.5992
|
|||
|
10 C :dxx -0.0153
|
|||
|
11 C :dyy -0.0153
|
|||
|
12 C :dzz 0.4243
|
|||
|
13 C :dxx 0.7030
|
|||
|
14 C :dyy 0.7030
|
|||
|
15 C :dzz -4.5221
|
|||
|
16 C :dxx 0.6094
|
|||
|
17 C :dyy 0.6094
|
|||
|
18 C :dzz -3.1147
|
|||
|
21 C :fzzz -0.1813
|
|||
|
22 C :fxxz 0.0963
|
|||
|
23 C :fyyz 0.0963
|
|||
|
24 C :fzzz -0.7486
|
|||
|
26 C :g500 -0.0134
|
|||
|
27 C :g500 0.2998
|
|||
|
29 C :g500 0.2998
|
|||
|
30 C :g500 0.2510
|
|||
|
32 O :s 0.2528
|
|||
|
33 O :s 2.4204
|
|||
|
34 O :s 10.9828
|
|||
|
35 O :s 7.5243
|
|||
|
37 O :pz -0.6107
|
|||
|
38 O :pz 1.7854
|
|||
|
39 O :pz 2.3673
|
|||
|
40 O :dxx 0.0215
|
|||
|
41 O :dyy 0.0215
|
|||
|
42 O :dzz -0.0440
|
|||
|
43 O :dxx 0.0871
|
|||
|
44 O :dyy 0.0871
|
|||
|
45 O :dzz 0.4285
|
|||
|
46 O :dxx 2.1353
|
|||
|
47 O :dyy 2.1353
|
|||
|
48 O :dzz -1.9234
|
|||
|
51 O :fzzz 0.0141
|
|||
|
52 O :fxxz -0.0110
|
|||
|
53 O :fyyz -0.0110
|
|||
|
54 O :fzzz 0.3271
|
|||
|
55 O :g500 0.0126
|
|||
|
56 O :g500 0.0252
|
|||
|
58 O :g500 0.0126
|
|||
|
60 O :g500 -0.0433
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
|
|||
|
2 C :px -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
|
|||
|
3 C :px -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
|
|||
|
4 C :px -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
|
|||
|
5 C :dxz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
|
|||
|
6 C :dxz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
|
|||
|
7 C :dxz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
|
|||
|
8 C :fxxx 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
|
|||
|
9 C :fxyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
|
|||
|
10 C :fxzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
|
|||
|
11 C :fxxx -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
|
|||
|
12 C :fxyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
|
|||
|
13 C :fxzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
|
|||
|
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
|
|||
|
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
|
|||
|
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
|
|||
|
17 O :px 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
|
|||
|
18 O :px -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
|
|||
|
19 O :px -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
|
|||
|
20 O :px -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
|
|||
|
21 O :dxz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
|
|||
|
22 O :dxz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
|
|||
|
23 O :dxz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
|
|||
|
24 O :fxxx 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
|
|||
|
25 O :fxyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
|
|||
|
26 O :fxzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
|
|||
|
27 O :fxxx 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
|
|||
|
28 O :fxyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
|
|||
|
29 O :fxzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
|
|||
|
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
|
|||
|
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
|
|||
|
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0000 -0.4427 -0.7300 -0.7002
|
|||
|
2 C :px 0.0000 0.8562 1.7093 4.2957
|
|||
|
3 C :px -0.0000 1.1537 -13.4883 -2.5859
|
|||
|
4 C :px 0.0000 0.6729 0.5683 0.3414
|
|||
|
5 C :dxz -0.0000 0.4453 -0.6766 0.6884
|
|||
|
6 C :dxz 0.0000 -1.2095 2.9203 -0.1081
|
|||
|
7 C :dxz 0.0000 2.3940 -1.4415 0.8867
|
|||
|
8 C :fxxx 0.0221 0.0064 0.1204 -0.0642
|
|||
|
9 C :fxyy -0.0662 0.0064 0.1204 -0.0642
|
|||
|
10 C :fxzz 0.0000 0.1603 0.0826 0.2645
|
|||
|
11 C :fxxx -0.2208 0.0895 1.6001 1.0294
|
|||
|
12 C :fxyy 0.6625 0.0895 1.6001 1.0294
|
|||
|
13 C :fxzz 0.0000 1.5389 1.7204 0.3559
|
|||
|
14 C :g500 -0.0093 0.1456 -0.2783 0.1347
|
|||
|
15 C :g500 0.0280 0.1456 -0.2783 0.1347
|
|||
|
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
|
|||
|
17 O :px 0.0000 0.4865 -0.1111 0.2743
|
|||
|
18 O :px -0.0000 1.5105 -1.4114 4.1075
|
|||
|
19 O :px -0.0000 -10.7380 5.6040 -18.1787
|
|||
|
20 O :px -0.0000 -1.3675 1.7476 0.0132
|
|||
|
21 O :dxz -0.0000 -0.0150 -0.0179 0.0171
|
|||
|
22 O :dxz 0.0000 0.5105 0.1108 0.5840
|
|||
|
23 O :dxz 0.0000 0.1381 -1.2527 2.8665
|
|||
|
24 O :fxxx -0.0021 0.0309 -0.0180 0.0605
|
|||
|
25 O :fxyy 0.0062 0.0309 -0.0180 0.0605
|
|||
|
26 O :fxzz -0.0000 -0.0120 -0.0135 -0.0249
|
|||
|
27 O :fxxx 0.0120 0.8065 -0.6099 1.8443
|
|||
|
28 O :fxyy -0.0360 0.8065 -0.6099 1.8443
|
|||
|
29 O :fxzz 0.0000 0.9836 -0.4516 1.3476
|
|||
|
30 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
|
|||
|
31 O :g500 0.0062 -0.0020 -0.0106 -0.0089
|
|||
|
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
|
|||
|
2 C :py -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
|
|||
|
3 C :py -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
|
|||
|
4 C :py -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
|
|||
|
5 C :dyz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
|
|||
|
6 C :dyz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
|
|||
|
7 C :dyz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
|
|||
|
8 C :fxxy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
|
|||
|
9 C :fyyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
|
|||
|
10 C :fyzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
|
|||
|
11 C :fxxy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
|
|||
|
12 C :fyyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
|
|||
|
13 C :fyzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
|
|||
|
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
|
|||
|
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
|
|||
|
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
|
|||
|
17 O :py 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
|
|||
|
18 O :py -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
|
|||
|
19 O :py -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
|
|||
|
20 O :py -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
|
|||
|
21 O :dyz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
|
|||
|
22 O :dyz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
|
|||
|
23 O :dyz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
|
|||
|
24 O :fxxy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
|
|||
|
25 O :fyyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
|
|||
|
26 O :fyzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
|
|||
|
27 O :fxxy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
|
|||
|
28 O :fyyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
|
|||
|
29 O :fyzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
|
|||
|
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
|
|||
|
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
|
|||
|
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 -0.4427 -0.7300 -0.7002
|
|||
|
2 C :py 0.0000 0.8562 1.7093 4.2957
|
|||
|
3 C :py -0.0000 1.1537 -13.4883 -2.5859
|
|||
|
4 C :py 0.0000 0.6729 0.5683 0.3414
|
|||
|
5 C :dyz -0.0000 0.4453 -0.6766 0.6884
|
|||
|
6 C :dyz 0.0000 -1.2095 2.9203 -0.1081
|
|||
|
7 C :dyz 0.0000 2.3940 -1.4415 0.8867
|
|||
|
8 C :fxxy -0.0662 0.0064 0.1204 -0.0642
|
|||
|
9 C :fyyy 0.0221 0.0064 0.1204 -0.0642
|
|||
|
10 C :fyzz 0.0000 0.1603 0.0826 0.2645
|
|||
|
11 C :fxxy 0.6625 0.0895 1.6001 1.0294
|
|||
|
12 C :fyyy -0.2208 0.0895 1.6001 1.0294
|
|||
|
13 C :fyzz 0.0000 1.5389 1.7204 0.3559
|
|||
|
14 C :g500 0.0280 0.1456 -0.2783 0.1347
|
|||
|
15 C :g500 -0.0093 0.1456 -0.2783 0.1347
|
|||
|
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
|
|||
|
17 O :py 0.0000 0.4865 -0.1111 0.2743
|
|||
|
18 O :py -0.0000 1.5105 -1.4114 4.1075
|
|||
|
19 O :py -0.0000 -10.7380 5.6040 -18.1787
|
|||
|
20 O :py -0.0000 -1.3675 1.7476 0.0132
|
|||
|
21 O :dyz -0.0000 -0.0150 -0.0179 0.0171
|
|||
|
22 O :dyz 0.0000 0.5105 0.1108 0.5840
|
|||
|
23 O :dyz 0.0000 0.1381 -1.2527 2.8665
|
|||
|
24 O :fxxy 0.0062 0.0309 -0.0180 0.0605
|
|||
|
25 O :fyyy -0.0021 0.0309 -0.0180 0.0605
|
|||
|
26 O :fyzz -0.0000 -0.0120 -0.0135 -0.0249
|
|||
|
27 O :fxxy -0.0360 0.8065 -0.6099 1.8443
|
|||
|
28 O :fyyy 0.0120 0.8065 -0.6099 1.8443
|
|||
|
29 O :fyzz -0.0000 0.9836 -0.4516 1.3476
|
|||
|
30 O :g500 0.0062 -0.0020 -0.0106 -0.0089
|
|||
|
31 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
|
|||
|
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.3942 0.1659 1.1409 0.3716 -2.3361 -1.1945 -0.7822
|
|||
|
2 C :dxy -2.0004 -0.3893 -7.2156 -3.8576 10.4316 7.9962 1.1298
|
|||
|
3 C :dxy 1.3355 1.1132 0.8656 -0.6414 -1.0540 0.0663 -0.5004
|
|||
|
4 C :fxyz -0.0007 0.1131 -0.1112 -0.1888 -0.1541 0.5613 -0.1452
|
|||
|
5 C :fxyz 0.1025 0.4956 0.0260 -2.4287 0.0814 1.1249 -1.3817
|
|||
|
6 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
|
|||
|
7 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
|
|||
|
8 C :g500 0.2011 0.1754 0.5664 -0.0376 -1.2045 -0.3116 -0.5116
|
|||
|
9 O :dxy 0.0018 -0.0848 0.0233 0.0284 0.0011 -0.0614 0.1175
|
|||
|
10 O :dxy 0.0339 0.1472 -0.1022 0.0417 -0.4388 0.4351 0.3862
|
|||
|
11 O :dxy -0.0928 -1.9734 0.7559 2.9146 0.3962 -2.4704 1.6151
|
|||
|
12 O :fxyz -0.0060 0.0059 -0.0162 -0.0029 0.0315 0.0261 0.0517
|
|||
|
13 O :fxyz 0.0310 0.3489 -0.1174 -0.7999 -0.3796 1.7308 -1.8254
|
|||
|
14 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
|
|||
|
15 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
|
|||
|
16 O :g500 0.0001 -0.0620 0.0436 0.1030 0.0150 -0.1855 0.1389
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 0.0296 -0.4279
|
|||
|
2 C :dxy 0.0000 -1.5061 8.3376
|
|||
|
3 C :dxy 0.0000 -0.2957 -0.4531
|
|||
|
4 C :fxyz 0.0000 0.0350 -0.1028
|
|||
|
5 C :fxyz 0.0000 -1.2921 0.2006
|
|||
|
6 C :g500 -0.2879 0.1817 -0.9842
|
|||
|
7 C :g500 0.2879 0.1817 -0.9842
|
|||
|
8 C :g500 -0.0000 -0.9627 -0.9285
|
|||
|
9 O :dxy 0.0000 0.1198 0.0351
|
|||
|
10 O :dxy -0.0000 0.3967 -0.0782
|
|||
|
11 O :dxy -0.0000 1.2492 -0.2506
|
|||
|
12 O :fxyz 0.0000 -0.1318 -0.0511
|
|||
|
13 O :fxyz 0.0000 -0.4593 0.0879
|
|||
|
14 O :g500 -0.0029 0.0874 0.0008
|
|||
|
15 O :g500 0.0029 0.0874 0.0008
|
|||
|
16 O :g500 -0.0000 0.1780 0.0576
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.63 seconds
|
|||
|
Total wall time used in SIRIUS : 0.95 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:56:38 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 : -111.8152102374385777
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -111.8151823160908975
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -111.8166479765760783
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -111.8167664704951818
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -111.8167238823463236
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -111.8167242955889833
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -111.8167256101245215
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -111.8167255885063014
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -111.8167255405238336
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -111.8167255458260314
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -111.816725545826
|
|||
|
Final 2-norm of the CC vector function: 3.21993303D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
|
|||
|
Total MP2 energy: -111.8152102374
|
|||
|
|
|||
|
Total CC2 energy: -111.8167255458
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4314081929 11.7392140881
|
|||
|
2 0.4796042855 13.0506964807
|
|||
|
3 0.6199746975 16.8703696947
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.385317352932645
|
|||
|
@@ 1 2 -111.337121260353527
|
|||
|
@@ 1 3 -111.196750848306749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5646
|
|||
|
|
|||
|
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 | | 0.976194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062508 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074128 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.049380 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.048394 |
|
|||
|
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.037906 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.048394 |
|
|||
|
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.037906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2960
|
|||
|
|
|||
|
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 | | 0.973865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044751 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088705 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197524
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3778
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.967642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050124 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087926 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.060858 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.047896 |
|
|||
|
| 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.037030 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.047896 |
|
|||
|
| 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.037030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036563
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4014189558 10.9231654346
|
|||
|
2 0.4441038968 12.0846817641
|
|||
|
3 0.6024242196 16.3927968965
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.415306590058080
|
|||
|
@@ 1 2 -111.372621649057237
|
|||
|
@@ 1 3 -111.214301326240047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3989 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1458 % / 0.4552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8596
|
|||
|
|
|||
|
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 | | 0.827513 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.525816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019712 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020611 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.018388 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.018388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.6016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4548
|
|||
|
|
|||
|
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 | | -0.522022 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.816077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042086 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199242
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2159 % / 0.7118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.943470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029552 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.031514 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.021252 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.022700 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.022700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019264
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4164777986 11.3329373913
|
|||
|
2 0.5644668093 15.3599232225
|
|||
|
3 0.6617268738 18.0065042048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.400247747273909
|
|||
|
@@ 2 2 -111.252258736493374
|
|||
|
@@ 2 3 -111.154998672034282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3355
|
|||
|
|
|||
|
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 | | 0.972812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.071663 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093376 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2390
|
|||
|
|
|||
|
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 | | 0.958743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050882 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.037982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197479
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6514
|
|||
|
|
|||
|
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 | | 0.943510 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.205778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 |
|
|||
|
| 2 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.048784 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060465 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056105 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3730691940 10.1517291743
|
|||
|
2 0.5049737299 13.7410341790
|
|||
|
3 0.6484578009 17.6454343651
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.443656351844666
|
|||
|
@@ 2 2 -111.311751815970865
|
|||
|
@@ 2 3 -111.168267744895275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1102 % / 0.4445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3894
|
|||
|
|
|||
|
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 | | 0.888127 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.363477 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.263461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.015442 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018316 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027991 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1582 % / 0.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7514
|
|||
|
|
|||
|
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 | | -0.417696 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.850517 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.243979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4554 % / 1.0318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.912235 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.261707 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.255837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025214 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028740 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024659 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4164777986 11.3329373913
|
|||
|
2 0.5644668093 15.3599232225
|
|||
|
3 0.6617268738 18.0065042048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.400247747273838
|
|||
|
@@ 3 2 -111.252258736492962
|
|||
|
@@ 3 3 -111.154998672034239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3355
|
|||
|
|
|||
|
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 | | 0.972812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.071663 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093376 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2390
|
|||
|
|
|||
|
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 | | 0.958743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.037982 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197479
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6514
|
|||
|
|
|||
|
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 | | 0.943510 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.205778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 |
|
|||
|
| 3 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056105 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062459 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.048784 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3730691940 10.1517291743
|
|||
|
2 0.5049737299 13.7410341790
|
|||
|
3 0.6484578009 17.6454343651
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.443656351844595
|
|||
|
@@ 3 2 -111.311751815970638
|
|||
|
@@ 3 3 -111.168267744895218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1102 % / 0.4445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3894
|
|||
|
|
|||
|
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 | | 0.888127 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.363477 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.263461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.015442 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018316 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027991 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1582 % / 0.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7514
|
|||
|
|
|||
|
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 | | -0.417696 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.850517 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.243979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4554 % / 1.0318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.912235 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.261707 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.255837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024659 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028691 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028740 |
|
|||
|
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7177372063 19.5306228833
|
|||
|
2 0.8156327048 22.1944949046
|
|||
|
3 0.8157345080 22.1972651093
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.098988339492962
|
|||
|
@@ 4 2 -111.001092841024374
|
|||
|
@@ 4 3 -111.000991037870790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5345
|
|||
|
|
|||
|
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 | | 0.981139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050226 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058572 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.063041 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042298 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.049449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3118
|
|||
|
|
|||
|
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 | | 0.646151 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.646151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009158 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009636 |
|
|||
|
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007881 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.009571 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009158 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009636 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.015983 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.013174 |
|
|||
|
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007881 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.015983 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009571 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.013174 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008272 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011266 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | 0.007958 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.010950 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013861 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.009172 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.009224 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008272 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011266 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013861 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.009172 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.009224 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008272 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013861 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.009172 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.009224 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011266 |
|
|||
|
| 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.007958 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010950 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008272 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013861 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.009172 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009224 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011266 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008818 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.026876 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.020715 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.010608 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.014483 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019444 |
|
|||
|
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.008177 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.008915 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.008889 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.036806 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011061 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008818 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.009236 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.012464 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023769 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.016021 |
|
|||
|
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | 0.008442 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.009002 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.030848 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.030475 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.014522 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.014840 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.008687 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.007408 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010962 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008818 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009236 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012464 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023769 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016021 |
|
|||
|
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008442 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009002 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.030848 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030475 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014522 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014840 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010962 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.026876 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.020715 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010608 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014483 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019444 |
|
|||
|
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008177 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.008915 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.030848 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033331 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.014659 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017420 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.007408 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008818 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.030848 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033331 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.014659 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.017420 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.008889 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.036806 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011061 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.008687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9270
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0907
|
|||
|
|
|||
|
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 | | 0.653107 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.653107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010968 |
|
|||
|
| 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.008022 |
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009561 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | -0.009757 |
|
|||
|
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008336 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009990 |
|
|||
|
| 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.008022 |
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.009262 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009229 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009561 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.009229 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009757 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.028887 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.022150 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.018170 |
|
|||
|
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.008336 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.022150 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.008013 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009990 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.018170 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008302 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011331 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | -0.008132 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.011295 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014043 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.008965 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009175 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010652 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010652 |
|
|||
|
| 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.008132 |
|
|||
|
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.011295 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008302 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014043 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.008965 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009175 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011331 |
|
|||
|
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009691 |
|
|||
|
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009494 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.027421 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.021065 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010860 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.014761 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.019784 |
|
|||
|
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.008348 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.009067 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.009092 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.037491 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011187 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008868 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.009368 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.012649 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.024139 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016200 |
|
|||
|
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008558 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009086 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032683 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030753 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.014662 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014754 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.007794 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011154 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008868 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009368 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012649 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.024139 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016200 |
|
|||
|
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008558 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009086 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032683 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030753 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014662 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014754 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011154 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.027421 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.021065 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010860 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014761 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019784 |
|
|||
|
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008348 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.009067 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035703 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034706 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.015152 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017738 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035703 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034706 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.015152 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.017738 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.009092 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.037491 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011187 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.007794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007710
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6974482412 18.9785320573
|
|||
|
2 0.8031693722 21.8553503716
|
|||
|
3 0.8156754049 22.1956568331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.119277304646317
|
|||
|
@@ 4 2 -111.013556173664810
|
|||
|
@@ 4 3 -111.001050140936528
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3933 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1214 % / 0.4853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7994
|
|||
|
|
|||
|
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 | | 0.979164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020930 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027890 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019370 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.015673 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.015673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199392
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3262 % / 0.7844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4361
|
|||
|
|
|||
|
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 | | 0.623502 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.213613 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.623502 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.213613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004342 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004598 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.004451 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004342 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.004598 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.008330 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.006651 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.008330 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004451 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006651 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005015 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004261 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005370 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008140 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.005735 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.006069 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008140 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005735 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.006069 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005370 |
|
|||
|
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004261 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005015 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.005320 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.011514 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.012611 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.008669 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.009758 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004552 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006663 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006812 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008020 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009196 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.004235 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004239 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012053 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.017263 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005629 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005186 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.004249 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004561 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004289 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.005941 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009179 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.011298 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005651 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007657 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004345 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012523 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012372 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013976 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007310 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006744 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006886 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007012 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.004708 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.004323 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004755 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005197 |
|
|||
|
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004802 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004249 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.004561 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004289 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.005941 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.009179 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.011298 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005651 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007657 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004345 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012523 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013976 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006744 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007012 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012372 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007310 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004755 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005197 |
|
|||
|
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.004802 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.011514 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.012611 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.008669 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.009758 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004552 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.006663 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006812 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008020 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009196 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.004235 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013979 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015872 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006997 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008437 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.004323 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013979 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015872 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006997 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008437 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004239 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012053 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.017263 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005629 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005186 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.004708 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9358
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198886
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3730 % / 0.9006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8047
|
|||
|
|
|||
|
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 | | -0.652817 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.652817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005479 |
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004808 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004894 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005057 |
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.004601 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.004718 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004808 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.004718 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.004894 |
|
|||
|
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005681 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013551 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010804 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008678 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010804 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005057 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.008678 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005326 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005326 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005326 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005326 |
|
|||
|
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004909 |
|
|||
|
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004909 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.012364 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.013573 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009297 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.010462 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004899 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005356 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007133 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007313 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008566 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009820 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013059 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018586 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006176 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005589 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004956 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004667 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006295 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009795 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.012004 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006196 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008093 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004548 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.014064 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013923 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014854 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008256 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.007151 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007439 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007306 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005056 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005536 |
|
|||
|
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005092 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.004956 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.004667 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.006295 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.009795 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012004 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006196 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008093 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | 0.004548 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014064 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014854 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.007151 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007306 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013923 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008256 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005056 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005536 |
|
|||
|
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005092 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.012364 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.013573 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.009297 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.010462 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004899 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005356 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007133 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.007313 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008566 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.009820 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.017099 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017373 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.007586 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008988 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017099 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017373 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.007586 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008988 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013059 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.018586 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006176 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005589 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9276
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004514
|
|||
|
|
|||
|
|
|||
|
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 : -111.8167255458260314
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -111.8225383164771074
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -111.8269335949425454
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -111.8268502509731235
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -111.8267999462094195
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -111.8268081732057198
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -111.8268081094754081
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -111.8268078907202607
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -111.8268078666751109
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -111.8268078663408289
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -111.826807866341
|
|||
|
Final 2-norm of the CC vector function: 5.89464740D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
|
|||
|
Total RSTAR energy: -111.8167255458
|
|||
|
|
|||
|
Total CCSD energy: -111.8268078663
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.4305739225 11.7165124367
|
|||
|
2 0.4766593491 12.9705606863
|
|||
|
3 0.6186876923 16.8353485023
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.396233943812916
|
|||
|
@@ 1 2 -111.350148517215217
|
|||
|
@@ 1 3 -111.208120173996946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8357
|
|||
|
|
|||
|
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 | | 0.970771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063004 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086409 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.042167 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.062474 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052059 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1352
|
|||
|
|
|||
|
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 | | 0.967028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056500 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104218 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196312
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6258 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.960794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053094 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099293 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.073919 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.051601 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.051601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041829
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4010163407 10.9122097203
|
|||
|
2 0.4432429522 12.0612542695
|
|||
|
3 0.6017555630 16.3746018252
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.425791525675308
|
|||
|
@@ 1 2 -111.383564914185158
|
|||
|
@@ 1 3 -111.225052303343659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1416 % / 0.6202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4131
|
|||
|
|
|||
|
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 | | 0.829547 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.520834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021451 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023819 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020774 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199237
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0439 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1359 % / 0.8201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1781
|
|||
|
|
|||
|
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 | | -0.516069 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.817205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.047113 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027838 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8721 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1922 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3627
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.943790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030803 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037049 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027004 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.024970 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.024970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021241
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4138284144 11.2608439801
|
|||
|
2 0.5629527940 15.3187247693
|
|||
|
3 0.6691347799 18.2080835832
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.412979451984469
|
|||
|
@@ 2 2 -111.263855072350637
|
|||
|
@@ 2 3 -111.157673086474205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5488
|
|||
|
|
|||
|
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 | | 0.965793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.075944 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107785 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.074416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195335
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3248
|
|||
|
|
|||
|
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 | | 0.953631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.063254 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6309
|
|||
|
|
|||
|
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 | | 0.936819 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.223094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054152 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050249 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195494
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3716057430 10.1119066483
|
|||
|
2 0.5031126771 13.6903923577
|
|||
|
3 0.6541745671 17.8009954861
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.455202123308794
|
|||
|
@@ 2 2 -111.323695189230591
|
|||
|
@@ 2 3 -111.172633299227314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1026 % / 0.6656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3655
|
|||
|
|
|||
|
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 | | 0.889155 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.358715 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.262672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017874 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022841 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035459 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1494 % / 0.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1009
|
|||
|
|
|||
|
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 | | -0.412035 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.851460 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.244624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 |
|
|||
|
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.020559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3632 % / 1.0669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3022
|
|||
|
|
|||
|
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 | | 0.897973 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.285219 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.274523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025835 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4138284144 11.2608439801
|
|||
|
2 0.5629527940 15.3187247693
|
|||
|
3 0.6691347799 18.2080835832
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.412979451984455
|
|||
|
@@ 3 2 -111.263855072350523
|
|||
|
@@ 3 3 -111.157673086474205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5488
|
|||
|
|
|||
|
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 | | 0.965793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.075944 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107785 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.074416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195335
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3248
|
|||
|
|
|||
|
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 | | 0.953631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043590 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.063254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6309
|
|||
|
|
|||
|
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 | | 0.936819 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.223094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050249 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057685 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195494
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3716057430 10.1119066483
|
|||
|
2 0.5031126771 13.6903923578
|
|||
|
3 0.6541745671 17.8009954861
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.455202123308780
|
|||
|
@@ 3 2 -111.323695189230534
|
|||
|
@@ 3 3 -111.172633299227300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1026 % / 0.6656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3655
|
|||
|
|
|||
|
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 | | 0.889155 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.358715 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.262672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017874 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022841 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035459 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1494 % / 0.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1009
|
|||
|
|
|||
|
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 | | -0.412035 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.851460 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.244624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 |
|
|||
|
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.020559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3632 % / 1.0669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3022
|
|||
|
|
|||
|
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 | | 0.897973 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.285219 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.274523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025339 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7116163250 19.3640652299
|
|||
|
2 0.8118691968 22.0920846413
|
|||
|
3 0.8150440253 22.1784761195
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.115191541332976
|
|||
|
@@ 4 2 -111.014938669578001
|
|||
|
@@ 4 3 -111.011763841075378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1957
|
|||
|
|
|||
|
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 | | 0.970171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.063595 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.046822 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.046822 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069632 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082631 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051333 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.063366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9285
|
|||
|
|
|||
|
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 | | 0.636717 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.070838 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.068733 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.053260 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.068733 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.053260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9116
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7189
|
|||
|
|
|||
|
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 | | 0.639153 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.044659 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.044659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9061
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041462
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6934207495 18.8689384331
|
|||
|
2 0.8012271792 21.8025006113
|
|||
|
3 0.8104818641 22.0543333997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.133387116866800
|
|||
|
@@ 4 2 -111.025580687189574
|
|||
|
@@ 4 3 -111.016326002223764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1198 % / 0.8054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3483
|
|||
|
|
|||
|
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 | | 0.979735 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027699 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038802 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2807 % / 1.0242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6968
|
|||
|
|
|||
|
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 | | 0.618980 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.220386 |
|
|||
|
| 2 3 | 3 1 | 114 | | -0.205321 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.618980 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.220386 |
|
|||
|
| 3 2 | 3 1 | 83 | | -0.205321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005053 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005412 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005053 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.021133 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015960 |
|
|||
|
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | -0.009622 |
|
|||
|
| 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.005173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.021133 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.005412 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015960 |
|
|||
|
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | 0.009622 |
|
|||
|
| 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.005173 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005123 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004943 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004809 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | 0.004755 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005454 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010295 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008734 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.009526 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010295 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008734 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.009526 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005454 |
|
|||
|
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004943 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004809 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | 0.004755 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005123 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.006279 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.007486 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.004923 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009319 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010787 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006730 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008208 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.005680 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006116 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.006470 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008139 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004819 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012662 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.019333 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006260 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005963 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006071 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005009 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004780 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006322 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.010074 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.013567 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006218 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008703 |
|
|||
|
| 4 1 1 1 | 4 27 5 4 | 68 192 | (-) 78266 | 0.004858 |
|
|||
|
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004947 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010011 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009611 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012315 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005824 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006002 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005681 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.006419 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005311 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004853 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006071 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005009 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004780 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006322 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.010074 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.013567 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006218 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008703 |
|
|||
|
| 4 1 1 1 | 7 46 1 5 | 7 266 | (-) 88713 | 0.004858 |
|
|||
|
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004947 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010011 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012315 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006002 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006419 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009611 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005824 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004853 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009319 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010787 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006730 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008208 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005680 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006116 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.006470 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008139 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012160 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015505 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006866 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008520 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012160 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015505 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006866 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008520 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004819 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012662 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.019333 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006260 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005963 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005311 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3157 % / 1.7399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9027
|
|||
|
|
|||
|
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 | | -0.639355 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.202169 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.639355 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.202169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.041629 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.039120 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.030260 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039120 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.030260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028675
|
|||
|
|
|||
|
|
|||
|
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 : -111.8268078663408289
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -111.8369900535519292
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -111.8370671979601951
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -111.8372474720189587
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -111.8372651782596563
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -111.8372590353109359
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -111.8372597468283232
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -111.8372597748073360
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -111.8372597537807707
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -111.8372597531690360
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -111.837259753169
|
|||
|
Final 2-norm of the CC vector function: 1.91168285D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
|
|||
|
Total RSTAR energy: -111.8268078663
|
|||
|
|
|||
|
Total CC3 energy: -111.8372597532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.618688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4282619882 11.6536015028
|
|||
|
2 0.4746088077 12.9147626158
|
|||
|
3 0.6164253622 16.7737873671
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.408997764992534
|
|||
|
@@ 1 2 -111.362650945469085
|
|||
|
@@ 1 3 -111.220834390988841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3344
|
|||
|
|
|||
|
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 | | 0.966025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7591
|
|||
|
|
|||
|
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 | | 0.964407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061234 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195726
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.956423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194612
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046112
|
|||
|
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= 0.616425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428262 11.653604
|
|||
|
2 0.474608 12.914749
|
|||
|
3 0.616426 16.773806
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -111.220833714322794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3344
|
|||
|
|
|||
|
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 | | 0.966025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7591
|
|||
|
|
|||
|
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 | | 0.964407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061235 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195726
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.956423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194612
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046112
|
|||
|
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= 0.474608
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428364 11.656370
|
|||
|
2 0.474663 12.916241
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -111.362596608395123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3562
|
|||
|
|
|||
|
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 | | 0.966270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073333 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095588 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047132 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066412 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059467 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7750
|
|||
|
|
|||
|
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 | | 0.964550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060978 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112380 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040995
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.428364
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428396 11.657248
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -111.408863769236774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0082 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3627
|
|||
|
|
|||
|
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 | | 0.966340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073140 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095420 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047062 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066360 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059361 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194944
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044685
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.601756
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3999251537 10.8825170130
|
|||
|
2 0.4422266110 12.0335982189
|
|||
|
3 0.5999827029 16.3263598481
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -111.437334599454431
|
|||
|
@@ 1 2 -111.395033142202067
|
|||
|
@@ 1 3 -111.237277050263458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.7484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3489
|
|||
|
|
|||
|
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 | | 0.834753 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.511037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024901 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1677 % / 0.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2548
|
|||
|
|
|||
|
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 | | -0.495156 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.829375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2357 % / 1.1593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.946485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023622
|
|||
|
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= 0.599983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.399924 10.882493
|
|||
|
2 0.442225 12.033556
|
|||
|
3 0.599981 16.326322
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -111.237278439035023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.7484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3488
|
|||
|
|
|||
|
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 | | 0.834758 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.511030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024902 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1677 % / 0.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2548
|
|||
|
|
|||
|
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 | | -0.495152 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.829377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2357 % / 1.1593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.946486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023622
|
|||
|
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= 0.442225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.399982 10.884069
|
|||
|
2 0.442260 12.034515
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -111.394999447548628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1750 % / 0.7423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3929
|
|||
|
|
|||
|
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 | | 0.834473 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.511579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024677 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025349 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023769 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8561 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1661 % / 0.9778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2962
|
|||
|
|
|||
|
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 | | -0.496284 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.828767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052868 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021391
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.399982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.399997 10.884477
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -111.437262554291749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.7411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4021
|
|||
|
|
|||
|
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 | | 0.834493 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.511563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024639 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025334 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023740 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.669135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4119027805 11.2084448176
|
|||
|
2 0.5613052631 15.2738931730
|
|||
|
3 0.6665788869 18.1385341970
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.425356972659756
|
|||
|
@@ 2 2 -111.275954490081048
|
|||
|
@@ 2 3 -111.170680866294319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1402
|
|||
|
|
|||
|
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 | | 0.961238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8437
|
|||
|
|
|||
|
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 | | 0.950712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9778
|
|||
|
|
|||
|
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 | | 0.929552 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.221252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048762
|
|||
|
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= 0.666579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411903 11.208464
|
|||
|
2 0.561307 15.273934
|
|||
|
3 0.666576 18.138451
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -111.170683925224637
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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|
-------------------------------------------------------------
|
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|
|
|||
|
Excitation Energy : 11.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
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|
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|
|
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|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.961238 |
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|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
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|
|
|||
|
Printed all single excitations greater than 0.194410
|
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|
|
|||
|
Printed all double excitations greater than 0.046956
|
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|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
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|
|
|||
|
Excitation Energy : 15.2739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9119 %
|
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|
|
|||
|
Double Excitation Contribution : 4.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8437
|
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|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
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|
|
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|
|
|||
|
+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
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|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.950712 |
|
|||
|
+-----------------------------------------------------------------------------+
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|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
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| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 |
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| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
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|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 |
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| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 |
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+=============================================================================+
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|
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Norm of Printed Amplitude Vector : 0.9583
|
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|
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|
Printed all single excitations greater than 0.195869
|
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|
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Printed all double excitations greater than 0.040438
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|
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|
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|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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|
-------------------------------------------------------------
|
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|
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Excitation Energy : 18.1385 eV
|
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|
|
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|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0558 %
|
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|
|
|||
|
Double Excitation Contribution : 5.9442 %
|
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|
|||
|
||T1||/||T2|| : 3.9778
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
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|
+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
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|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
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|
| 2 1 | 1 4 | 94 | | 0.929552 |
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| 2 1 | 3 4 | 96 | | -0.221252 |
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+-----------------------------------------------------------------------------+
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| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
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| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
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| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 |
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| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 |
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| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 |
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| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 |
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+=============================================================================+
|
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|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
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|
|
|||
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Printed all single excitations greater than 0.193965
|
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|
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Printed all double excitations greater than 0.048762
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Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
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|
Start vector is a CC3 RE vector
|
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|
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|
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CC3 excitation energies with Omega= 0.561307
|
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|
=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
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|
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Excitation no. Hartree eV
|
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-------------- ------- --
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1 0.411961 11.210024
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2 0.561393 15.276281
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Converged root to diff. -0.000086 for root 2 in 2 iterations
|
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Total excited state energies for states of symmetry/spin 2 1
|
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Excitation no. Energy (Hartree)
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-------------------------------------
|
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@@@ 2 2 -111.275866745838456
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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|
-------------------------------------------------------------
|
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|
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|
Excitation Energy : 11.2100 eV
|
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|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
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|
|||
|
Single Excitation Contribution : 94.5211 %
|
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|
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|
Double Excitation Contribution : 5.4789 %
|
|||
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|
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|
||T1||/||T2|| : 4.1535
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
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|
+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.961411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086822 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118051 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9328 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8566
|
|||
|
|
|||
|
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 | | 0.950829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071422 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040335
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.411961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412038 11.212136
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -111.425221342519933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5639 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1708
|
|||
|
|
|||
|
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 | | 0.961639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086208 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117505 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046631
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
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|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
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|
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|
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= 0.654175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3709437815 10.0938937575
|
|||
|
2 0.5019152238 13.6578079956
|
|||
|
3 0.6520028452 17.7418999272
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -111.466315971712234
|
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|
@@ 2 2 -111.335344529370744
|
|||
|
@@ 2 3 -111.185256907952947
|
|||
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|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4311
|
|||
|
|
|||
|
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 | | 0.889702 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.355972 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.261844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8214 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1568
|
|||
|
|
|||
|
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 | | -0.408453 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.852337 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.243725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
|
|||
|
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1506
|
|||
|
|
|||
|
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 | | 0.897298 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.280138 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.273641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027700
|
|||
|
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= 0.652003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.370943 10.093872
|
|||
|
2 0.501914 13.657788
|
|||
|
3 0.651996 17.741715
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -111.185263686945675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4311
|
|||
|
|
|||
|
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 | | 0.889704 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.355968 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.261842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8214 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1569
|
|||
|
|
|||
|
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 | | -0.408444 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.852341 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.243727 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
|
|||
|
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1506
|
|||
|
|
|||
|
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 | | 0.897298 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.280138 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.273641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027700
|
|||
|
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= 0.501914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.370995 10.095295
|
|||
|
2 0.502011 13.660420
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -111.335248545043100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1224 % / 0.7818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4688
|
|||
|
|
|||
|
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 | | 0.889768 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.355962 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.261761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020289 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025979 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038819 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1789 % / 0.9901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1948
|
|||
|
|
|||
|
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 | | -0.408260 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.852477 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.243781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 |
|
|||
|
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021624
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.370995
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.371041 10.096545
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -111.466218532734999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1217 % / 0.7774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4989
|
|||
|
|
|||
|
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 | | 0.889835 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.355929 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.261683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020204 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025832 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038664 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.028994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018964
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.669135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4119027805 11.2084448176
|
|||
|
2 0.5613052631 15.2738931730
|
|||
|
3 0.6665788869 18.1385341970
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.425356972659728
|
|||
|
@@ 3 2 -111.275954490081389
|
|||
|
@@ 3 3 -111.170680866294290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1402
|
|||
|
|
|||
|
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 | | 0.961238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8437
|
|||
|
|
|||
|
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 | | 0.950712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9778
|
|||
|
|
|||
|
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 | | 0.929552 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.221252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048762
|
|||
|
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= 0.666579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411903 11.208464
|
|||
|
2 0.561307 15.273934
|
|||
|
3 0.666576 18.138451
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -111.170683925224608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1402
|
|||
|
|
|||
|
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 | | 0.961238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8437
|
|||
|
|
|||
|
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 | | 0.950712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9778
|
|||
|
|
|||
|
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 | | 0.929552 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.221252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048762
|
|||
|
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= 0.561307
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411961 11.210024
|
|||
|
2 0.561393 15.276281
|
|||
|
|
|||
|
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -111.275866745838798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1535
|
|||
|
|
|||
|
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 | | 0.961411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086822 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118051 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9328 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8566
|
|||
|
|
|||
|
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 | | 0.950829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049619 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040335
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.411961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412038 11.212136
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -111.425221342519919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5639 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1708
|
|||
|
|
|||
|
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 | | 0.961639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086208 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117505 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046631
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.654175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3709437815 10.0938937575
|
|||
|
2 0.5019152238 13.6578079956
|
|||
|
3 0.6520028452 17.7418999272
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -111.466315971712206
|
|||
|
@@ 3 2 -111.335344529371000
|
|||
|
@@ 3 3 -111.185256907952905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4311
|
|||
|
|
|||
|
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 | | 0.889702 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.355972 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.261844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8214 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1568
|
|||
|
|
|||
|
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 | | -0.408453 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.852337 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.243725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
|
|||
|
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1506
|
|||
|
|
|||
|
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 | | 0.897298 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.280138 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.273641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027700
|
|||
|
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= 0.652003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.370943 10.093872
|
|||
|
2 0.501914 13.657788
|
|||
|
3 0.651996 17.741715
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -111.185263686945632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4311
|
|||
|
|
|||
|
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 | | 0.889704 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.355968 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.261842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8214 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1569
|
|||
|
|
|||
|
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 | | -0.408444 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.852341 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.243727 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
|
|||
|
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1506
|
|||
|
|
|||
|
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 | | 0.897298 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.280138 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.273641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027700
|
|||
|
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= 0.501914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.370995 10.095295
|
|||
|
2 0.502011 13.660420
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -111.335248545043370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1224 % / 0.7818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4688
|
|||
|
|
|||
|
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 | | 0.889768 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.355962 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.261761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020289 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025979 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038819 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1789 % / 0.9901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1948
|
|||
|
|
|||
|
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 | | -0.408260 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.852477 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.243781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 |
|
|||
|
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021624
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.370995
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.371041 10.096545
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -111.466218532734970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1217 % / 0.7774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4989
|
|||
|
|
|||
|
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 | | 0.889835 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.355929 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.261683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020204 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025832 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038664 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.028994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018964
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.815044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7084742988 19.2785663472
|
|||
|
2 0.8062716180 21.9397667738
|
|||
|
3 0.8111587408 22.0727521522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.128785454380662
|
|||
|
@@ 4 2 -111.030988135213548
|
|||
|
@@ 4 3 -111.026101012331097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6102
|
|||
|
|
|||
|
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 | | 0.960993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088153 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062653 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057118 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062653 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057118 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077617 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088232 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1466
|
|||
|
|
|||
|
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 | | 0.626604 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.626604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107399 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092373 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071438 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092373 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9078
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0320
|
|||
|
|
|||
|
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 | | 0.636637 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.636637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9070
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048145
|
|||
|
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= 0.811159
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708478 19.278657
|
|||
|
2 0.806274 21.939827
|
|||
|
3 0.811157 22.072717
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -111.026102289077912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6103
|
|||
|
|
|||
|
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 | | 0.960994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088149 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062649 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057115 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062649 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057115 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077618 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088233 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1466
|
|||
|
|
|||
|
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 | | 0.626604 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.626604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107401 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092374 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071440 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092374 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9078
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0320
|
|||
|
|
|||
|
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 | | 0.636637 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.636637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9070
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048145
|
|||
|
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= 0.806274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708485 19.278850
|
|||
|
2 0.806287 21.940181
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -111.030972913753800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6113
|
|||
|
|
|||
|
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 | | 0.961015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088099 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062628 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057100 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062628 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057100 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077591 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088216 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054203 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8324 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1477
|
|||
|
|
|||
|
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 | | 0.626629 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.626629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107349 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092352 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071425 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092352 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9078
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190612
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060556
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.708485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708584 19.281540
|
|||
|
|
|||
|
Converged root to diff. -0.000099 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -111.128676165400165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6287
|
|||
|
|
|||
|
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 | | 0.961351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.087083 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062068 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056658 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062068 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056658 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077332 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088057 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054138 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053135
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.810482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6923464820 18.8397061285
|
|||
|
2 0.7981756806 21.7194651119
|
|||
|
3 0.8040105478 21.8782399261
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -111.144913271154095
|
|||
|
@@ 4 2 -111.039084072567789
|
|||
|
@@ 4 3 -111.033249205330932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4447
|
|||
|
|
|||
|
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 | | 0.979157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3864 % / 1.3713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4761
|
|||
|
|
|||
|
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 | | 0.621938 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.211512 |
|
|||
|
| 2 3 | 3 1 | 114 | | -0.202919 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.621938 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.211512 |
|
|||
|
| 3 2 | 3 1 | 83 | | -0.202919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4351 % / 2.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3168
|
|||
|
|
|||
|
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 | | -0.635363 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.199811 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.635363 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.199811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068662 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056724 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043897 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056724 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036968
|
|||
|
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= 0.804011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692343 18.839624
|
|||
|
2 0.798163 21.719127
|
|||
|
3 0.804020 21.878508
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -111.033239343362482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4447
|
|||
|
|
|||
|
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 | | 0.979155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3864 % / 1.3713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4761
|
|||
|
|
|||
|
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 | | 0.621937 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.211512 |
|
|||
|
| 2 3 | 3 1 | 114 | | -0.202918 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.621937 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.211512 |
|
|||
|
| 3 2 | 3 1 | 83 | | -0.202918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4348 % / 2.9802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3182
|
|||
|
|
|||
|
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 | | -0.635371 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.199815 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.635371 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.199815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068642 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056714 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043890 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056714 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036959
|
|||
|
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= 0.798163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692341 18.839550
|
|||
|
2 0.798181 21.719616
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -111.039078520423161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4447
|
|||
|
|
|||
|
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 | | 0.979153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3859 % / 1.3701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4797
|
|||
|
|
|||
|
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 | | 0.621951 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.211508 |
|
|||
|
| 2 3 | 3 1 | 114 | | -0.202903 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.621951 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.211508 |
|
|||
|
| 3 2 | 3 1 | 83 | | -0.202903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027140 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026503
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.692341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692388 18.840837
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -111.144871726365849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1443 % / 0.9579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4724
|
|||
|
|
|||
|
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 | | 0.979181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031453 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042411 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198895
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020997
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
Total MP2 energy: -111.8152102374
|
|||
|
Total CC2 energy: -111.8167255458
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4314082 | 11.73921 | 94683.153 | 96.87 |
|
|||
|
| ^1A1 | 2 | 0.4796043 | 13.05070 | 105260.973 | 97.54 |
|
|||
|
| ^1A1 | 3 | 0.6199747 | 16.87037 | 136068.717 | 96.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4014190 | 10.92317 | 88101.277 | 99.40 |
|
|||
|
| ^3A1 | 2 | 0.4441039 | 12.08468 | 97469.538 | 99.24 |
|
|||
|
| ^3A1 | 3 | 0.6024242 | 16.39280 | 132216.832 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 |
|
|||
|
| ^1B1 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 |
|
|||
|
| ^1B1 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 |
|
|||
|
| ^3B1 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 |
|
|||
|
| ^3B1 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 |
|
|||
|
| ^1B2 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 |
|
|||
|
| ^1B2 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 |
|
|||
|
| ^3B2 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 |
|
|||
|
| ^3B2 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7177372 | 19.53062 | 157525.107 | 96.84 |
|
|||
|
| ^1A2 | 2 | 0.8156327 | 22.19449 | 179010.686 | 96.58 |
|
|||
|
| ^1A2 | 3 | 0.8157345 | 22.19727 | 179033.029 | 96.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6974482 | 18.97853 | 153072.194 | 99.39 |
|
|||
|
| ^3A2 | 2 | 0.8031694 | 21.85535 | 176275.300 | 98.89 |
|
|||
|
| ^3A2 | 3 | 0.8156754 | 22.19566 | 179020.057 | 98.73 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -111.3853173529
|
|||
|
2 ^1A1 -111.3371212604
|
|||
|
3 ^1A1 -111.1967508483
|
|||
|
1 ^3A1 -111.4153065901
|
|||
|
2 ^3A1 -111.3726216491
|
|||
|
3 ^3A1 -111.2143013262
|
|||
|
1 ^1B1 -111.4002477473
|
|||
|
2 ^1B1 -111.2522587365
|
|||
|
3 ^1B1 -111.1549986720
|
|||
|
1 ^3B1 -111.4436563518
|
|||
|
2 ^3B1 -111.3117518160
|
|||
|
3 ^3B1 -111.1682677449
|
|||
|
1 ^1B2 -111.4002477473
|
|||
|
2 ^1B2 -111.2522587365
|
|||
|
3 ^1B2 -111.1549986720
|
|||
|
1 ^3B2 -111.4436563518
|
|||
|
2 ^3B2 -111.3117518160
|
|||
|
3 ^3B2 -111.1682677449
|
|||
|
1 ^1A2 -111.0989883395
|
|||
|
2 ^1A2 -111.0010928410
|
|||
|
3 ^1A2 -111.0009910379
|
|||
|
1 ^3A2 -111.1192773046
|
|||
|
2 ^3A2 -111.0135561737
|
|||
|
3 ^3A2 -111.0010501409
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
Total RSTAR energy: -111.8167255458
|
|||
|
Total CCSD energy: -111.8268078663
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4305739 | 11.71651 | 94500.052 | 95.90 |
|
|||
|
| ^1A1 | 2 | 0.4766593 | 12.97056 | 104614.634 | 96.35 |
|
|||
|
| ^1A1 | 3 | 0.6186877 | 16.83535 | 135786.252 | 95.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4010163 | 10.91221 | 88012.913 | 99.24 |
|
|||
|
| ^3A1 | 2 | 0.4432430 | 12.06125 | 97280.583 | 99.04 |
|
|||
|
| ^3A1 | 3 | 0.6017556 | 16.37460 | 132070.079 | 98.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 |
|
|||
|
| ^1B1 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 |
|
|||
|
| ^1B1 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 |
|
|||
|
| ^3B1 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 |
|
|||
|
| ^3B1 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 |
|
|||
|
| ^1B2 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 |
|
|||
|
| ^1B2 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 |
|
|||
|
| ^3B2 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 |
|
|||
|
| ^3B2 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7116163 | 19.36407 | 156181.729 | 94.62 |
|
|||
|
| ^1A2 | 2 | 0.8118692 | 22.09208 | 178184.691 | 93.91 |
|
|||
|
| ^1A2 | 3 | 0.8150440 | 22.17848 | 178881.485 | 95.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6934207 | 18.86894 | 152188.262 | 99.07 |
|
|||
|
| ^3A2 | 2 | 0.8012272 | 21.80250 | 175849.038 | 98.70 |
|
|||
|
| ^3A2 | 3 | 0.8104819 | 22.05433 | 177880.207 | 97.94 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -111.3962339438
|
|||
|
2 ^1A1 -111.3501485172
|
|||
|
3 ^1A1 -111.2081201740
|
|||
|
1 ^3A1 -111.4257915257
|
|||
|
2 ^3A1 -111.3835649142
|
|||
|
3 ^3A1 -111.2250523033
|
|||
|
1 ^1B1 -111.4129794520
|
|||
|
2 ^1B1 -111.2638550724
|
|||
|
3 ^1B1 -111.1576730865
|
|||
|
1 ^3B1 -111.4552021233
|
|||
|
2 ^3B1 -111.3236951892
|
|||
|
3 ^3B1 -111.1726332992
|
|||
|
1 ^1B2 -111.4129794520
|
|||
|
2 ^1B2 -111.2638550724
|
|||
|
3 ^1B2 -111.1576730865
|
|||
|
1 ^3B2 -111.4552021233
|
|||
|
2 ^3B2 -111.3236951892
|
|||
|
3 ^3B2 -111.1726332992
|
|||
|
1 ^1A2 -111.1151915413
|
|||
|
2 ^1A2 -111.0149386696
|
|||
|
3 ^1A2 -111.0117638411
|
|||
|
1 ^3A2 -111.1333871169
|
|||
|
2 ^3A2 -111.0255806872
|
|||
|
3 ^3A2 -111.0163260022
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -111.3969394761
|
|||
|
Total RSTAR energy: -111.8268078663
|
|||
|
Total CC3 energy: -111.8372597532
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4283960 | 11.65725 | 94022.050 | 95.01 |
|
|||
|
| ^1A1 | 2 | 0.4746631 | 12.91624 | 104176.518 | 95.80 |
|
|||
|
| ^1A1 | 3 | 0.6164260 | 16.77381 | 135289.876 | 94.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3999972 | 10.88448 | 87789.237 | 99.08 |
|
|||
|
| ^3A1 | 2 | 0.4422603 | 12.03452 | 97064.917 | 98.86 |
|
|||
|
| ^3A1 | 3 | 0.5999813 | 16.32632 | 131680.677 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 |
|
|||
|
| ^1B1 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 |
|
|||
|
| ^1B1 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 |
|
|||
|
| ^3B1 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 |
|
|||
|
| ^3B1 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 |
|
|||
|
| ^1B2 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 |
|
|||
|
| ^1B2 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 |
|
|||
|
| ^3B2 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 |
|
|||
|
| ^3B2 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7085836 | 19.28154 | 155516.120 | 92.94 |
|
|||
|
| ^1A2 | 2 | 0.8062868 | 21.94018 | 176959.505 | 90.83 |
|
|||
|
| ^1A2 | 3 | 0.8111575 | 22.07272 | 178028.484 | 94.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6923880 | 18.84084 | 151961.606 | 98.90 |
|
|||
|
| ^3A2 | 2 | 0.7981812 | 21.71962 | 175180.530 | 98.24 |
|
|||
|
| ^3A2 | 3 | 0.8040204 | 21.87851 | 176462.081 | 96.59 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -111.4088637692
|
|||
|
2 ^1A1 -111.3625966084
|
|||
|
3 ^1A1 -111.2208337143
|
|||
|
1 ^3A1 -111.4372625543
|
|||
|
2 ^3A1 -111.3949994475
|
|||
|
3 ^3A1 -111.2372784390
|
|||
|
1 ^1B1 -111.4252213425
|
|||
|
2 ^1B1 -111.2758667458
|
|||
|
3 ^1B1 -111.1706839252
|
|||
|
1 ^3B1 -111.4662185327
|
|||
|
2 ^3B1 -111.3352485450
|
|||
|
3 ^3B1 -111.1852636869
|
|||
|
1 ^1B2 -111.4252213425
|
|||
|
2 ^1B2 -111.2758667458
|
|||
|
3 ^1B2 -111.1706839252
|
|||
|
1 ^3B2 -111.4662185327
|
|||
|
2 ^3B2 -111.3352485450
|
|||
|
3 ^3B2 -111.1852636869
|
|||
|
1 ^1A2 -111.1286761654
|
|||
|
2 ^1A2 -111.0309729138
|
|||
|
3 ^1A2 -111.0261022891
|
|||
|
1 ^3A2 -111.1448717264
|
|||
|
2 ^3A2 -111.0390785204
|
|||
|
3 ^3A2 -111.0332393434
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 56734.922 14249.399
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 17:54:07 2020
|
|||
|
Host name : nazare053.cluster
|
|||
|
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.-------------------------------------.
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| End of Coupled Cluster Section (CC) |
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`-------------------------------------'
|
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|
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Total CPU time used in DALTON: 15 hours 45 minutes 42 seconds
|
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Total wall time used in DALTON: 3 hours 57 minutes 32 seconds
|
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Date and time (Linux) : Wed Jan 22 17:54:07 2020
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Host name : nazare053.cluster
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