8725 lines
360 KiB
Plaintext
8725 lines
360 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 14:03:01 2020
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Host name : nazare050.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 2.300
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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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SYMADD: Requested addition of symmetry
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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 0.98589333 Isotope 1
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6 : 0.00000000 0.00000000 -1.31410667 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
|
|||
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|
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|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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|
* Direct product table
|
|||
|
|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
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|
|||
|
C 12.000000
|
|||
|
O 15.994915
|
|||
|
|
|||
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Total mass: 27.994915 amu
|
|||
|
Natural abundance: 98.663 %
|
|||
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|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
|||
|
Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 1.217108 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.217108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 10.156451 0.000000 1.000000 0.000000
|
|||
|
IC 10.156451 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 49759.41 MHz ( 1.659795 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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 3.66 seconds
|
|||
|
Total CPU time used in HERMIT: 3.92 seconds
|
|||
|
Total wall time used in HERMIT: 1.21 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
|
|||
|
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
|
|||
|
-0.162842
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.700707 -0.322393
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.700707 -0.322393
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:02 2020
|
|||
|
Host name : nazare050.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 1.16 seconds
|
|||
|
WALL time used in FORMSUP is 0.61 seconds
|
|||
|
@ 1 -112.520769536 2.33D+00 -1.13D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005896
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.747335115 5.28D-01 -2.27D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004843
|
|||
|
@ MULPOP C 0.24; O -0.24;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.759351908 2.54D-01 -1.20D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002580
|
|||
|
@ MULPOP C 0.34; O -0.34;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.761988982 1.00D-01 -2.64D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005617
|
|||
|
@ MULPOP C 0.26; O -0.26;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.762567496 1.41D-02 -5.79D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004634
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.762594450 5.41D-03 -2.70D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004663
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.762597158 8.25D-04 -2.71D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004680
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.762597258 1.75D-04 -9.97D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004682
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.762597261 1.46D-05 -3.37D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004682
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.762597261 1.89D-06 -3.02D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004682
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.762597261 3.78D-07 -3.69D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.762597261489 3.78D-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 -20.66629598 -11.39897466 -1.46211772 -0.79728904 -0.56268904
|
|||
|
0.19529489 0.21769534 0.42343571 0.55965687 0.60965138
|
|||
|
0.72121533 0.82375306 1.01711822 1.20954075 1.29092750
|
|||
|
1.60892144 1.71807108 1.88056467 2.03464722 2.11132061
|
|||
|
2.12548482 2.53129817 3.02428627 3.51537535 3.73822312
|
|||
|
|
|||
|
2 B1 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
|
|||
|
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
|
|||
|
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
|
|||
|
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
|
|||
|
6.41648986
|
|||
|
|
|||
|
3 B2 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
|
|||
|
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
|
|||
|
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
|
|||
|
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
|
|||
|
6.41648986
|
|||
|
|
|||
|
4 A2 0.55965687 1.29092750 1.71807108 2.11132061 3.73822312
|
|||
|
3.84036809 4.20048918 5.04128307 5.92252672 6.23864281
|
|||
|
7.39954000 9.28224597 10.17872813 11.80652560 12.12110790
|
|||
|
21.62224593
|
|||
|
|
|||
|
E(LUMO) : 0.09792492 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.56268904 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.66061396 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.461 0.936
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.762597261489
|
|||
|
@ Nuclear repulsion: 20.869565217391
|
|||
|
@ Electronic energy: -133.632162478880
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000378291
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
|||
|
Host name : nazare050.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 0.0001 1.0024 -0.0107 -0.0051 0.0005 0.0114 -0.0028
|
|||
|
2 C :s 0.0004 0.0100 0.3986 0.6298 0.5702 -0.1723 0.2830
|
|||
|
3 C :s 0.0004 0.0037 0.0120 0.0202 -0.0349 -1.1879 0.8399
|
|||
|
4 C :s -0.0034 -0.0126 -0.1146 -0.0506 0.1309 0.8632 1.2320
|
|||
|
5 C :s -0.0002 -0.0058 -0.0903 -0.1370 0.2094 6.2959 -1.8125
|
|||
|
6 C :pz 0.0003 0.0165 0.2989 0.1447 -0.7127 0.1647 -0.0924
|
|||
|
7 C :pz -0.0007 -0.0085 -0.0073 -0.0031 0.0023 -0.1196 0.1410
|
|||
|
8 C :pz -0.0005 -0.0107 -0.1156 -0.0544 0.1470 1.3505 0.1940
|
|||
|
9 C :pz -0.0001 -0.0041 -0.0683 -0.0591 0.1155 1.3722 2.2552
|
|||
|
10 C :dxx -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
|
|||
|
11 C :dyy -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
|
|||
|
12 C :dzz 0.0003 -0.0014 0.0087 0.0069 -0.0036 0.0184 -0.0053
|
|||
|
13 C :dxx 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
|
|||
|
14 C :dyy 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
|
|||
|
15 C :dzz -0.0015 0.0055 0.0027 -0.0026 -0.0186 -0.2163 0.1697
|
|||
|
16 C :dxx 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
|
|||
|
17 C :dyy 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
|
|||
|
18 C :dzz -0.0001 0.0007 0.0035 0.0073 -0.0040 -0.4377 1.0849
|
|||
|
21 C :fzzz 0.0000 0.0003 0.0025 0.0015 -0.0014 -0.0010 0.0136
|
|||
|
22 C :fxxz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
|
|||
|
23 C :fyyz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
|
|||
|
24 C :fzzz -0.0002 0.0006 0.0044 0.0009 -0.0045 -0.0295 0.1165
|
|||
|
26 C :g500 -0.0001 -0.0004 -0.0007 -0.0001 0.0017 0.0069 -0.0193
|
|||
|
31 O :s 1.0019 -0.0002 -0.0093 0.0005 0.0001 -0.0284 -0.0221
|
|||
|
32 O :s 0.0075 0.0008 0.8221 -0.4497 -0.0194 -0.3043 -0.2292
|
|||
|
33 O :s 0.0003 -0.0006 0.0087 -0.0023 -0.0002 0.3623 0.3444
|
|||
|
34 O :s -0.0021 -0.0003 -0.0278 -0.0279 0.0090 0.1710 0.0639
|
|||
|
35 O :s -0.0030 0.0015 -0.0722 -0.0885 -0.0388 -4.8110 -5.0549
|
|||
|
36 O :pz -0.0095 -0.0006 -0.1989 -0.6757 0.4505 -0.0323 0.0765
|
|||
|
37 O :pz 0.0068 0.0000 0.0089 0.0060 -0.0035 -0.0401 -0.1122
|
|||
|
38 O :pz -0.0015 -0.0017 -0.0178 0.0313 -0.0028 0.3691 0.7304
|
|||
|
39 O :pz 0.0021 -0.0003 0.0339 0.0459 0.0154 0.9240 1.2342
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
|
|||
|
43 O :dxx 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
|
|||
|
44 O :dyy 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
|
|||
|
45 O :dzz 0.0017 -0.0002 0.0042 0.0096 -0.0043 0.0363 0.0535
|
|||
|
46 O :dxx 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
|
|||
|
47 O :dyy 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
|
|||
|
48 O :dzz 0.0011 0.0003 0.0175 0.0096 -0.0093 0.2002 0.1493
|
|||
|
52 O :fxxz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
|
|||
|
53 O :fyyz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
|
|||
|
54 O :fzzz 0.0004 -0.0000 0.0012 -0.0023 0.0017 -0.0002 -0.0293
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0066 0.0000 -0.0055 -0.0058 0.0566 -0.0049 -0.0066
|
|||
|
2 C :s 0.1135 0.0000 0.2163 -0.0845 0.9072 -0.3088 -0.0944
|
|||
|
3 C :s -0.0059 0.0000 0.8259 0.1713 -3.6975 0.5116 -0.0410
|
|||
|
4 C :s 4.6616 -0.0000 -0.9093 -2.6150 1.9288 -2.0767 8.6133
|
|||
|
5 C :s -0.4614 -0.0000 -3.1447 -4.3537 6.3404 -1.5518 1.1498
|
|||
|
6 C :pz 0.0998 -0.0000 0.5059 -0.0694 -0.2454 -1.1377 -0.6860
|
|||
|
7 C :pz -1.1077 -0.0000 -0.7303 0.7597 0.2281 -0.2877 -5.3481
|
|||
|
8 C :pz 7.9317 0.0000 2.4693 -4.5900 -1.8529 0.0999 27.8960
|
|||
|
9 C :pz -0.1476 0.0000 -1.9010 -2.1191 -0.6060 -1.4062 1.0045
|
|||
|
10 C :dxx 0.0071 -0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
|
|||
|
11 C :dyy 0.0071 0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
|
|||
|
12 C :dzz -0.0209 -0.0000 -0.0675 -0.0134 0.0463 -0.1283 0.0749
|
|||
|
13 C :dxx -0.0887 1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
|
|||
|
14 C :dyy -0.0887 -1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
|
|||
|
15 C :dzz 0.3706 0.0000 0.3687 -0.0805 -0.8202 0.8819 -0.1539
|
|||
|
16 C :dxx 0.2907 -0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
|
|||
|
17 C :dyy 0.2907 0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
|
|||
|
18 C :dzz 1.4471 0.0000 -0.4699 -0.4538 -2.5685 -1.5810 3.9114
|
|||
|
19 C :fxxz -0.0223 0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
|
|||
|
20 C :fyyz -0.0223 -0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
|
|||
|
21 C :fzzz -0.0034 -0.0000 -0.0190 -0.0010 -0.0168 -0.0085 -0.0553
|
|||
|
22 C :fxxz -0.6038 -0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
|
|||
|
23 C :fyyz -0.6038 0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
|
|||
|
24 C :fzzz -0.4295 -0.0000 -0.4248 0.2999 0.0414 -0.3309 -2.0728
|
|||
|
25 C :g500 0.0038 -0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
|
|||
|
26 C :g500 0.0077 -0.0000 0.0290 -0.0019 0.0296 0.0659 -0.0218
|
|||
|
27 C :g500 -0.0109 -0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
|
|||
|
28 C :g500 0.0038 0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
|
|||
|
29 C :g500 -0.0109 0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
|
|||
|
30 C :g500 0.0000 -0.0000 -0.0371 -0.0049 0.0069 -0.0894 0.0809
|
|||
|
31 O :s 0.0306 0.0000 0.0064 0.1315 0.0049 0.0011 0.0179
|
|||
|
32 O :s -0.0077 0.0000 -0.2520 0.1602 -0.0295 0.1946 0.2041
|
|||
|
33 O :s 0.0153 0.0000 -0.2042 -1.7454 -0.2466 -0.1012 0.5677
|
|||
|
34 O :s -1.0500 0.0000 0.3480 -2.2393 -0.0596 0.9737 -1.2248
|
|||
|
35 O :s -5.0274 -0.0000 3.1007 17.2851 4.6215 4.5870 -17.7776
|
|||
|
36 O :pz -0.2061 0.0000 0.3945 -0.0351 0.1451 -0.6898 0.3742
|
|||
|
37 O :pz -0.0072 -0.0000 0.2930 0.0051 0.0980 0.8179 -0.8838
|
|||
|
38 O :pz 0.6728 -0.0000 -1.5473 -0.3414 -0.6410 -4.1083 5.2139
|
|||
|
39 O :pz 3.8391 0.0000 0.2556 -3.4233 -1.7457 0.3016 5.1764
|
|||
|
40 O :dxx -0.0059 -0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
|
|||
|
41 O :dyy -0.0059 0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
|
|||
|
42 O :dzz -0.0231 0.0000 0.0014 -0.0481 0.0082 -0.0010 -0.0339
|
|||
|
43 O :dxx -0.0171 0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
|
|||
|
44 O :dyy -0.0171 -0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
|
|||
|
45 O :dzz 0.0758 0.0000 -0.0152 -0.1700 -0.0584 0.0056 0.0857
|
|||
|
46 O :dxx -0.0344 -0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
|
|||
|
47 O :dyy -0.0344 0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
|
|||
|
48 O :dzz -0.5871 0.0000 -0.0162 -1.4726 -0.0102 -0.1187 -0.3482
|
|||
|
49 O :fxxz 0.0052 0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
|
|||
|
50 O :fyyz 0.0052 -0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
|
|||
|
52 O :fxxz 0.0149 0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
|
|||
|
53 O :fyyz 0.0149 -0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
|
|||
|
54 O :fzzz 0.0859 -0.0000 0.1174 -0.0163 0.0161 0.3745 -0.2654
|
|||
|
55 O :g500 0.0008 -0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
|
|||
|
56 O :g500 0.0015 0.0000 -0.0053 -0.0395 -0.0073 -0.0023 0.0166
|
|||
|
57 O :g500 -0.0085 -0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
|
|||
|
58 O :g500 0.0008 0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
|
|||
|
59 O :g500 -0.0085 0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
|
|||
|
60 O :g500 -0.0142 0.0000 0.0013 -0.0130 0.0073 0.0037 -0.0240
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx -0.0697
|
|||
|
11 C :dyy 0.0697
|
|||
|
13 C :dxx 0.4031
|
|||
|
14 C :dyy -0.4031
|
|||
|
16 C :dxx -0.2868
|
|||
|
17 C :dyy 0.2868
|
|||
|
22 C :fxxz 0.0730
|
|||
|
23 C :fyyz -0.0730
|
|||
|
25 C :g500 -0.0342
|
|||
|
27 C :g500 -0.0398
|
|||
|
28 C :g500 0.0342
|
|||
|
29 C :g500 0.0398
|
|||
|
40 O :dxx 0.0383
|
|||
|
41 O :dyy -0.0383
|
|||
|
43 O :dxx -0.1148
|
|||
|
44 O :dyy 0.1148
|
|||
|
46 O :dxx 0.5273
|
|||
|
47 O :dyy -0.5273
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
|
|||
|
2 C :px 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
|
|||
|
3 C :px 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
|
|||
|
4 C :px 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
|
|||
|
5 C :dxz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
|
|||
|
6 C :dxz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
|
|||
|
7 C :dxz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
|
|||
|
8 C :fxxx -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
|
|||
|
9 C :fxyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
|
|||
|
10 C :fxzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
|
|||
|
11 C :fxxx -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
|
|||
|
12 C :fxyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
|
|||
|
13 C :fxzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
|
|||
|
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
|
|||
|
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
|
|||
|
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
|
|||
|
17 O :px -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
|
|||
|
18 O :px 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
|
|||
|
19 O :px -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
|
|||
|
20 O :px 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
|
|||
|
21 O :dxz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
|
|||
|
22 O :dxz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
|
|||
|
23 O :dxz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
|
|||
|
24 O :fxxx -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
|
|||
|
25 O :fxyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
|
|||
|
26 O :fxzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
|
|||
|
27 O :fxxx 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
|
|||
|
28 O :fxyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
|
|||
|
29 O :fxzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
|
|||
|
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px 0.1001 0.0000 0.0461 1.0156
|
|||
|
2 C :px -0.0077 0.0000 -0.1577 -2.5491
|
|||
|
3 C :px 0.3941 -0.0000 0.4119 11.6951
|
|||
|
4 C :px 0.1625 -0.0000 -0.5513 -1.2974
|
|||
|
5 C :dxz -0.7447 -0.0000 -0.5641 0.0921
|
|||
|
6 C :dxz 4.5640 0.0000 3.4081 -0.5135
|
|||
|
7 C :dxz -0.7649 0.0000 -1.0045 0.0561
|
|||
|
8 C :fxxx -0.0082 0.0232 -0.0093 -0.0941
|
|||
|
9 C :fxyy -0.0082 -0.0696 -0.0093 -0.0941
|
|||
|
10 C :fxzz 0.0084 -0.0000 0.0302 -0.1062
|
|||
|
11 C :fxxx -0.0626 -0.2138 0.0948 -1.7050
|
|||
|
12 C :fxyy -0.0626 0.6414 0.0948 -1.7050
|
|||
|
13 C :fxzz -0.0563 0.0000 -0.6749 -1.6949
|
|||
|
14 C :g500 -0.3835 -0.0012 -0.2812 0.0425
|
|||
|
15 C :g500 -0.3835 0.0035 -0.2812 0.0425
|
|||
|
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
|
|||
|
17 O :px -0.6086 -0.0000 0.3178 0.1085
|
|||
|
18 O :px -2.9887 0.0000 2.1131 0.5511
|
|||
|
19 O :px 10.8996 -0.0000 -7.4188 -1.8635
|
|||
|
20 O :px -1.0766 0.0000 1.2829 0.1952
|
|||
|
21 O :dxz 0.0161 0.0000 0.0227 0.0004
|
|||
|
22 O :dxz -0.0788 -0.0000 -0.0812 0.0302
|
|||
|
23 O :dxz 0.5314 0.0000 0.0673 -0.2019
|
|||
|
24 O :fxxx -0.0485 0.0010 0.0351 0.0085
|
|||
|
25 O :fxyy -0.0485 -0.0030 0.0351 0.0085
|
|||
|
26 O :fxzz -0.0372 -0.0000 0.0268 0.0007
|
|||
|
27 O :fxxx -1.2584 -0.0102 0.8749 0.2132
|
|||
|
28 O :fxyy -1.2584 0.0306 0.8749 0.2132
|
|||
|
29 O :fxzz -1.2892 0.0000 1.0622 0.2729
|
|||
|
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
|
|||
|
2 C :py 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
|
|||
|
3 C :py 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
|
|||
|
4 C :py 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
|
|||
|
5 C :dyz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
|
|||
|
6 C :dyz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
|
|||
|
7 C :dyz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
|
|||
|
8 C :fxxy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
|
|||
|
9 C :fyyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
|
|||
|
10 C :fyzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
|
|||
|
11 C :fxxy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
|
|||
|
12 C :fyyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
|
|||
|
13 C :fyzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
|
|||
|
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
|
|||
|
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
|
|||
|
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
|
|||
|
17 O :py -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
|
|||
|
18 O :py 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
|
|||
|
19 O :py -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
|
|||
|
20 O :py 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
|
|||
|
21 O :dyz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
|
|||
|
22 O :dyz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
|
|||
|
23 O :dyz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
|
|||
|
24 O :fxxy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
|
|||
|
25 O :fyyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
|
|||
|
26 O :fyzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
|
|||
|
27 O :fxxy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
|
|||
|
28 O :fyyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
|
|||
|
29 O :fyzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
|
|||
|
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py 0.1001 0.0000 0.0461 1.0156
|
|||
|
2 C :py -0.0077 0.0000 -0.1577 -2.5491
|
|||
|
3 C :py 0.3941 -0.0000 0.4119 11.6951
|
|||
|
4 C :py 0.1625 -0.0000 -0.5513 -1.2974
|
|||
|
5 C :dyz -0.7447 -0.0000 -0.5641 0.0921
|
|||
|
6 C :dyz 4.5640 0.0000 3.4081 -0.5135
|
|||
|
7 C :dyz -0.7649 0.0000 -1.0045 0.0561
|
|||
|
8 C :fxxy -0.0082 -0.0696 -0.0093 -0.0941
|
|||
|
9 C :fyyy -0.0082 0.0232 -0.0093 -0.0941
|
|||
|
10 C :fyzz 0.0084 0.0000 0.0302 -0.1062
|
|||
|
11 C :fxxy -0.0626 0.6414 0.0948 -1.7050
|
|||
|
12 C :fyyy -0.0626 -0.2138 0.0948 -1.7050
|
|||
|
13 C :fyzz -0.0563 0.0000 -0.6749 -1.6949
|
|||
|
14 C :g500 -0.3835 0.0035 -0.2812 0.0425
|
|||
|
15 C :g500 -0.3835 -0.0012 -0.2812 0.0425
|
|||
|
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
|
|||
|
17 O :py -0.6086 -0.0000 0.3178 0.1085
|
|||
|
18 O :py -2.9887 0.0000 2.1131 0.5511
|
|||
|
19 O :py 10.8996 -0.0000 -7.4188 -1.8635
|
|||
|
20 O :py -1.0766 0.0000 1.2829 0.1952
|
|||
|
21 O :dyz 0.0161 0.0000 0.0227 0.0004
|
|||
|
22 O :dyz -0.0788 -0.0000 -0.0812 0.0302
|
|||
|
23 O :dyz 0.5314 0.0000 0.0673 -0.2019
|
|||
|
24 O :fxxy -0.0485 -0.0030 0.0351 0.0085
|
|||
|
25 O :fyyy -0.0485 0.0010 0.0351 0.0085
|
|||
|
26 O :fyzz -0.0372 -0.0000 0.0268 0.0007
|
|||
|
27 O :fxxy -1.2584 0.0306 0.8749 0.2132
|
|||
|
28 O :fyyy -1.2584 -0.0102 0.8749 0.2132
|
|||
|
29 O :fyzz -1.2892 0.0000 1.0622 0.2729
|
|||
|
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.4060 -0.1395 -1.1579 0.0332 1.8541 -1.9550 0.0041
|
|||
|
2 C :dxy -2.1015 0.8061 6.9695 -0.1978 -8.2237 9.1503 -0.1209
|
|||
|
3 C :dxy 1.2978 -0.5735 -1.1747 0.3112 0.7326 -0.7961 -0.2526
|
|||
|
4 C :fxyz -0.0011 -0.0171 0.0060 -0.1142 -0.0473 -0.0817 -0.0173
|
|||
|
5 C :fxyz 0.0183 0.1459 -0.0058 1.2168 0.2879 0.3988 -0.4006
|
|||
|
6 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
|
|||
|
7 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
|
|||
|
8 C :g500 0.1966 -0.0796 -0.5994 0.0324 0.8341 -1.0350 -0.0438
|
|||
|
9 O :dxy 0.0080 0.0766 -0.0127 -0.0140 0.0126 -0.0000 -0.0262
|
|||
|
10 O :dxy -0.0068 -0.2295 0.0673 0.0431 -0.3604 -0.3220 -0.8297
|
|||
|
11 O :dxy 0.0421 1.0546 -0.1238 -0.7952 0.0703 0.0012 0.9997
|
|||
|
12 O :fxyz -0.0016 -0.0011 0.0012 -0.0068 -0.0468 -0.0523 0.0522
|
|||
|
13 O :fxyz -0.0005 -0.0012 -0.0369 0.0225 0.5960 0.7502 -0.6657
|
|||
|
14 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
|
|||
|
15 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
|
|||
|
16 O :g500 0.0017 0.0150 -0.0003 -0.0095 0.0015 -0.0044 -0.0421
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 0.3603 -0.0253
|
|||
|
2 C :dxy -0.0000 -1.9056 0.1101
|
|||
|
3 C :dxy 0.0000 0.0100 0.0961
|
|||
|
4 C :fxyz 0.0000 -0.1844 -1.1587
|
|||
|
5 C :fxyz -0.0000 -0.4307 0.7338
|
|||
|
6 C :g500 -0.2885 0.2973 -0.0378
|
|||
|
7 C :g500 0.2885 0.2973 -0.0378
|
|||
|
8 C :g500 0.0000 -0.5578 0.1982
|
|||
|
9 O :dxy -0.0000 0.0639 0.0334
|
|||
|
10 O :dxy 0.0000 -0.0190 -0.0554
|
|||
|
11 O :dxy -0.0000 0.3937 -0.3219
|
|||
|
12 O :fxyz 0.0000 0.0582 0.0090
|
|||
|
13 O :fxyz -0.0000 -0.7971 0.1385
|
|||
|
14 O :g500 -0.0049 0.0370 0.0230
|
|||
|
15 O :g500 0.0049 0.0370 0.0230
|
|||
|
16 O :g500 -0.0000 -0.0193 -0.0595
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.55 seconds
|
|||
|
Total wall time used in SIRIUS : 0.96 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
|||
|
Host name : nazare050.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.2307182739014166
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.2297397838740096
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.2396450364854701
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.2438427243741188
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.2436199328819839
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.2435440336957555
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.2435625982831766
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.2435637855769954
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.2435626805968809
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.2435626141895995
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.2435625950699745
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.2435625824316219
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -113.2435625954480969
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -113.2435625964557318
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.243562596456
|
|||
|
Final 2-norm of the CC vector function: 4.43396093D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
|
|||
|
Total MP2 energy: -113.2307182739
|
|||
|
|
|||
|
Total CC2 energy: -113.2435625965
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3360674778 9.1448612596
|
|||
|
2 0.4345872761 11.8257213426
|
|||
|
3 0.4919021299 13.3853378496
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.907495118630010
|
|||
|
@@ 1 2 -112.808975320361725
|
|||
|
@@ 1 3 -112.751660466586571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.655818 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.203847 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655818 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.203847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.073969 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.047993 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.073969 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.047993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2917 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7292
|
|||
|
|
|||
|
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 | | 0.442002 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.561400 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.561400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.075295 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.124409 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.075295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9233
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2888
|
|||
|
|
|||
|
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 | | 0.717829 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.495335 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.271460 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.271460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.047535 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.055222 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.055222 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.063137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194776
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045415
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2698978818 7.3442949594
|
|||
|
2 0.2991703728 8.1408399585
|
|||
|
3 0.4472808943 12.1711322635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.973664714643903
|
|||
|
@@ 1 2 -112.944392223656038
|
|||
|
@@ 1 3 -112.796281702193482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5745 % / 0.5297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.656906 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.211705 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.656906 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.211705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.049438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2655 % / 1.0038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.661049 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.208785 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.661049 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.208785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.058077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4544 % / 0.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3751
|
|||
|
|
|||
|
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 | | 0.962360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.026024 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033215 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.026024 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2894657729 7.8767643630
|
|||
|
2 0.4842699748 13.1776563457
|
|||
|
3 0.5288414403 14.3905076176
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.954096823519080
|
|||
|
@@ 2 2 -112.759292621654481
|
|||
|
@@ 2 3 -112.714721156177518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5777 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6490
|
|||
|
|
|||
|
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 | | 0.918091 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.248715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071034 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3084
|
|||
|
|
|||
|
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 | | 0.886263 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.224052 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.209779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.068779 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.125290 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.098584 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.898552 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.333919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.108305 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.063431 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.088904 |
|
|||
|
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.052159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2158220839 5.8728176450
|
|||
|
2 0.4194346317 11.4133969129
|
|||
|
3 0.5144052429 13.9976787044
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.027740512591265
|
|||
|
@@ 2 2 -112.824127964801548
|
|||
|
@@ 2 3 -112.729157353548914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2364 % / 0.6059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8504
|
|||
|
|
|||
|
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 | | 0.931992 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.316384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.019714 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026166 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.019753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6288 % / 1.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6714
|
|||
|
|
|||
|
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 | | 0.924645 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.306852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.037501 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042347 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.039577 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.040326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5072 % / 1.1390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.868323 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.415683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.046632 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.026359 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.036104 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.041627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025661
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2894657729 7.8767643630
|
|||
|
2 0.4842699748 13.1776563457
|
|||
|
3 0.5288414403 14.3905076176
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.954096823519080
|
|||
|
@@ 3 2 -112.759292621654481
|
|||
|
@@ 3 3 -112.714721156177518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5777 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6490
|
|||
|
|
|||
|
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 | | 0.918091 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.248715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086102 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3084
|
|||
|
|
|||
|
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 | | 0.886263 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.224052 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.209779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076244 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.098584 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.125290 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.068779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.898552 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.333919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.088904 |
|
|||
|
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.052159 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.108305 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.063431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2158220839 5.8728176450
|
|||
|
2 0.4194346317 11.4133969129
|
|||
|
3 0.5144052429 13.9976787044
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.027740512591265
|
|||
|
@@ 3 2 -112.824127964801562
|
|||
|
@@ 3 3 -112.729157353548914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2364 % / 0.6059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8504
|
|||
|
|
|||
|
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 | | 0.931992 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.316384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.019753 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026166 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.019714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6288 % / 1.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6714
|
|||
|
|
|||
|
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 | | 0.924645 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.306852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.040326 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.039577 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.042347 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.037501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5072 % / 1.1390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.868323 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.415683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.041627 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.046632 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.026359 |
|
|||
|
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.036104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025661
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3246320590 8.8336876844
|
|||
|
2 0.3360680003 9.1448754770
|
|||
|
3 0.6056505631 16.4805901698
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.918930537453875
|
|||
|
@@ 4 2 -112.907494596149320
|
|||
|
@@ 4 3 -112.637912033345287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4978
|
|||
|
|
|||
|
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 | | 0.652875 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204076 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.652854 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.204071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.065844 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065845 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065845 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.065844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1415
|
|||
|
|
|||
|
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 | | 0.651763 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.202587 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.651753 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.202585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070300 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.070303 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076733 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7850
|
|||
|
|
|||
|
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 | | 0.204521 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.645898 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.204521 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.645898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.087399 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081328 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081331 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.087402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051088
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2991692978 8.1408107053
|
|||
|
2 0.3235623014 8.8045780981
|
|||
|
3 0.6046235432 16.4526435356
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.944393298691864
|
|||
|
@@ 4 2 -112.920000295097125
|
|||
|
@@ 4 3 -112.638939053286890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2655 % / 1.0039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8192
|
|||
|
|
|||
|
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 | | 0.661043 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.208777 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.661056 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.208783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027425 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027425 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030654 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3000 % / 1.2658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9289
|
|||
|
|
|||
|
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 | | 0.663822 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.206190 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.663813 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.206190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.030158 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030159 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036686 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5658 % / 1.5511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7999
|
|||
|
|
|||
|
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 | | 0.206293 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.661137 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.206239 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.660969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.030887 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.043166 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.040042 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.030897 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.040055 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.043179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029099
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.2435625964557318
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.2123660137665127
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.2239448698983324
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.2274168596435970
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.2275693956938341
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.2275827613492254
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.2275321924399663
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.2275141739801967
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.2275114691189373
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.2275099373152187
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.2275100722031596
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.2275098095000487
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.2275097968421846
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -113.2275097926898297
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.227509792690
|
|||
|
Final 2-norm of the CC vector function: 2.02432670D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
|
|||
|
Total RSTAR energy: -113.2435625965
|
|||
|
|
|||
|
Total CCSD energy: -113.2275097927
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.3147975534 8.5660771731
|
|||
|
2 0.4487340519 12.2106746935
|
|||
|
3 0.5000238979 13.6063424012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.912712239318537
|
|||
|
@@ 1 2 -112.778775740819810
|
|||
|
@@ 1 3 -112.727485894744447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.646583 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.206445 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.646583 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.206445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091842 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.064204 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091842 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.064204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5969
|
|||
|
|
|||
|
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 | | 0.528936 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.521747 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.521747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.074380 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.081314 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.074380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9175
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3573 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7489
|
|||
|
|
|||
|
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 | | 0.561836 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.620309 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.304121 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.304121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 173 166 | 15044 | -0.011428 |
|
|||
|
| 1 1 1 1 | 5 1 5 4 | 225 166 | 25366 | -0.018416 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | 0.013370 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | 0.021871 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 225 167 | 25367 | -0.014940 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | 0.014236 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.015762 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.010779 |
|
|||
|
| 1 1 1 1 | 2 7 5 4 | 222 172 | 24703 | 0.014896 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.040674 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.022967 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.030353 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.022533 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.018223 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.037507 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.017154 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.021773 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.035165 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.028742 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 229 222 | 26328 | 0.011843 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.040518 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | -0.014517 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.017611 |
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.032133 |
|
|||
|
| 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | -0.018237 |
|
|||
|
| 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | -0.013272 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.038762 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.036905 |
|
|||
|
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.017452 |
|
|||
|
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.031692 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042440 |
|
|||
|
| 2 1 2 1 | 5 2 1 5 | 280 222 | 39282 | 0.021662 |
|
|||
|
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.017275 |
|
|||
|
| 2 1 2 1 | 1 6 1 5 | 276 226 | 38176 | 0.012475 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.040518 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | -0.014517 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.017611 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.032133 |
|
|||
|
| 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | -0.018237 |
|
|||
|
| 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | -0.013272 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.038762 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.036905 |
|
|||
|
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.017452 |
|
|||
|
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.031692 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042440 |
|
|||
|
| 3 1 3 1 | 5 2 1 5 | 311 222 | 48427 | 0.021662 |
|
|||
|
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.017275 |
|
|||
|
| 3 1 3 1 | 1 6 1 5 | 307 226 | 47197 | 0.012475 |
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.046292 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.026090 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 278 276 | 38779 | -0.016085 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.049781 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | -0.012522 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | -0.012522 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.046292 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.026090 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 309 307 | 47893 | -0.016085 |
|
|||
|
| 2 2 1 1 | 1 1 4 3 | 94 63 | 61387 | -0.010362 |
|
|||
|
| 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.030714 |
|
|||
|
| 2 2 1 1 | 3 1 5 4 | 127 94 | 65048 | 0.014236 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | 0.016731 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.022077 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.020759 |
|
|||
|
| 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.018398 |
|
|||
|
| 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.018495 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.022484 |
|
|||
|
| 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.031590 |
|
|||
|
| 1 2 2 1 | 1 2 1 5 | 156 126 | 69169 | -0.016984 |
|
|||
|
| 1 2 2 1 | 2 2 1 5 | 157 126 | 69325 | -0.020090 |
|
|||
|
| 3 3 1 1 | 1 1 4 3 | 94 63 | 87038 | -0.010362 |
|
|||
|
| 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.030714 |
|
|||
|
| 3 3 1 1 | 3 1 5 4 | 127 94 | 90699 | 0.014236 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | 0.016731 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.022077 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.020759 |
|
|||
|
| 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.018398 |
|
|||
|
| 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.018495 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.022484 |
|
|||
|
| 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.031590 |
|
|||
|
| 1 3 3 1 | 1 2 1 5 | 172 126 | 97436 | -0.016984 |
|
|||
|
| 1 3 3 1 | 2 2 1 5 | 173 126 | 97608 | -0.020090 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.027773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010309
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2523398346 6.8665161911
|
|||
|
2 0.2834031857 7.7117929727
|
|||
|
3 0.4515059704 12.2861024341
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.975169958079462
|
|||
|
@@ 1 2 -112.944106606979659
|
|||
|
@@ 1 3 -112.776003822271747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5174 % / 0.6189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.655930 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.210019 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655930 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.210019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1876 % / 1.1989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.659609 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.208847 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.659609 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.208847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.062188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3527 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3184 % / 1.3289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7270
|
|||
|
|
|||
|
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 | | 0.961034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.029045 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.028747 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.029328 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.029045 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.028747 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.029328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025669
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2875336287 7.8241880449
|
|||
|
2 0.4787363131 13.0270777520
|
|||
|
3 0.5263332883 14.3222573306
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.939976163949055
|
|||
|
@@ 2 2 -112.748773479553847
|
|||
|
@@ 2 3 -112.701176504382630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2425
|
|||
|
|
|||
|
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 | | 0.915615 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.253803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060570 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.050247 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089869 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3021
|
|||
|
|
|||
|
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 | | 0.851250 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.213781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.248625 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.127364 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.126059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9297
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.937762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.115637 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.071388 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.072072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048651
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2113974034 5.7524159660
|
|||
|
2 0.4202692660 11.4361084677
|
|||
|
3 0.5107817805 13.8990792760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.016112389247937
|
|||
|
@@ 2 2 -112.807240526729146
|
|||
|
@@ 2 3 -112.716728012211846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1833 % / 0.8498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7879
|
|||
|
|
|||
|
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 | | 0.928113 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.322693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026998 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.024367 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198964
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3696 % / 1.9222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5294
|
|||
|
|
|||
|
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 | | 0.920906 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.304629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030706 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.058476 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038383 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.040159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197695
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3089 % / 1.2925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.920384 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.256119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051423 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.029564 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.035655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198392
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025309
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2875336287 7.8241880449
|
|||
|
2 0.4787363131 13.0270777520
|
|||
|
3 0.5263332883 14.3222573306
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.939976163949055
|
|||
|
@@ 3 2 -112.748773479553847
|
|||
|
@@ 3 3 -112.701176504382644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2425
|
|||
|
|
|||
|
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 | | 0.915615 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.253803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089869 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.050247 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060570 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3021
|
|||
|
|
|||
|
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 | | 0.851250 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.213781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.127364 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.248625 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.126059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9297
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.937762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.072072 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.115637 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.071388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048651
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2113974034 5.7524159660
|
|||
|
2 0.4202692660 11.4361084677
|
|||
|
3 0.5107817805 13.8990792760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.016112389247937
|
|||
|
@@ 3 2 -112.807240526729146
|
|||
|
@@ 3 3 -112.716728012211860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1833 % / 0.8498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7879
|
|||
|
|
|||
|
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 | | 0.928113 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.322693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.024367 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026998 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198964
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3696 % / 1.9222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5294
|
|||
|
|
|||
|
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 | | 0.920906 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.304629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038383 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.058476 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030706 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.040159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197695
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3089 % / 1.2925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.920384 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.256119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.035655 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051423 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.029564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198392
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025309
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3097949971 8.4299506923
|
|||
|
2 0.3147969853 8.5660617152
|
|||
|
3 0.6044017102 16.4466071521
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.917714795592985
|
|||
|
@@ 4 2 -112.912712807388672
|
|||
|
@@ 4 3 -112.623108082539403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0135
|
|||
|
|
|||
|
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 | | 0.647557 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.205143 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.647557 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.205143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.075950 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.075950 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075950 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.075950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3374
|
|||
|
|
|||
|
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 | | 0.640136 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204372 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.640136 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.204372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.066270 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085625 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.085625 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096234 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6309
|
|||
|
|
|||
|
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 | | 0.208366 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.641444 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.208365 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.641443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.083903 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.065638 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.065638 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.083904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192821
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053105
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2834039319 7.7118132772
|
|||
|
2 0.3036191994 8.2618986874
|
|||
|
3 0.6024729509 16.3941229442
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.944105860800860
|
|||
|
@@ 4 2 -112.923890593325211
|
|||
|
@@ 4 3 -112.625036841748923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1876 % / 1.1989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4334
|
|||
|
|
|||
|
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 | | 0.659601 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.208874 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.659601 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.208873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026895 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026895 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035294 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2009 % / 1.8554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9014
|
|||
|
|
|||
|
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 | | 0.660677 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.207557 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.660677 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.207557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034161 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.031416 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.031416 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045580 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.045580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197933
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9157 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3086 % / 1.7757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8541
|
|||
|
|
|||
|
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 | | 0.206241 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.659831 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.206198 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.659694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.041845 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035041 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035049 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.041854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028874
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.2275097926898297
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.2544612417338215
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.2520732027447821
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.2528685257303778
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.2532333574793739
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.2532106234487088
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.2532207193944629
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.2532238906915012
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.2532236880331027
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.2532236585053766
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.2532236582697891
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.253223658270
|
|||
|
Final 2-norm of the CC vector function: 1.03359102D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
|
|||
|
Total RSTAR energy: -113.2275097927
|
|||
|
|
|||
|
Total CC3 energy: -113.2532236583
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.500024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3153711819 8.5816863993
|
|||
|
2 0.4403846297 11.9834753577
|
|||
|
3 0.4880086626 13.2793912156
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.937852476373394
|
|||
|
@@ 1 2 -112.812839028615883
|
|||
|
@@ 1 3 -112.765214995678591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.640698 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.200683 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.640698 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.200683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109220 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078342 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109220 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078342 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9133
|
|||
|
|
|||
|
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 | | 0.593772 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.473543 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.473543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091121 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106417 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9105
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1218
|
|||
|
|
|||
|
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 | | 0.504555 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.667190 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.284769 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.284769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9308
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061011
|
|||
|
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= 0.488009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315409 8.582708
|
|||
|
2 0.440413 11.984234
|
|||
|
3 0.488071 13.281089
|
|||
|
|
|||
|
Converged root to diff. -0.000062 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.765152602543608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.640742 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.200706 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.640742 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.200706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109099 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078243 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109099 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9173
|
|||
|
|
|||
|
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 | | 0.592775 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.474257 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.474257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091032 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106191 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9105
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1260
|
|||
|
|
|||
|
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 | | 0.505952 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.666261 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.284879 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.284879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9310
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060937
|
|||
|
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= 0.440413
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315556 8.586726
|
|||
|
2 0.440527 11.987359
|
|||
|
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= 0.440527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315556 8.586722
|
|||
|
2 0.440527 11.987356
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.812696407706937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.640919 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.200828 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.640919 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.200828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.108570 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077836 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.108570 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.077836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191588
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5848 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9328
|
|||
|
|
|||
|
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 | | 0.588969 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.476933 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.476933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090701 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.105335 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9107
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189298
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064545
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.315556
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315931 8.596926
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.315931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315931 8.596912
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.937292936760571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8917 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.641353 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.201089 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.641353 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.201089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.107319 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076889 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.107319 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.076889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191720
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056950
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.451506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2585022842 7.0342049746
|
|||
|
2 0.2874609711 7.8222109306
|
|||
|
3 0.4393443325 11.9551674323
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.994721374068561
|
|||
|
@@ 1 2 -112.965762687145272
|
|||
|
@@ 1 3 -112.813879325764347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7918 % / 0.7312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.655707 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.205721 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655707 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.205721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2183 % / 1.6765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.658795 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.204493 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.658795 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.204493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079780 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028894 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4078 % / 1.7933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6658
|
|||
|
|
|||
|
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 | | 0.960757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034147 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034300 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035540 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034147 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034300 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035540 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032963 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029672
|
|||
|
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= 0.439344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.258500 7.034152
|
|||
|
2 0.287473 7.822549
|
|||
|
3 0.439433 11.957579
|
|||
|
|
|||
|
Converged root to diff. -0.000089 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.813790706471252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7899 % / 0.7306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.655713 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.205748 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655713 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.205748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2181 % / 1.6737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.658801 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.204524 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.658801 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.204524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079676 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028857 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4073 % / 1.7917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6690
|
|||
|
|
|||
|
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 | | 0.960770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034117 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034294 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035520 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034117 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034294 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035520 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032946 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029658
|
|||
|
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= 0.287473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.258442 7.032554
|
|||
|
2 0.287609 7.826234
|
|||
|
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= 0.287609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.258442 7.032564
|
|||
|
2 0.287609 7.826241
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.965614594379304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5140 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7600 % / 0.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1422
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.655789 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.206009 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655789 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.206009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1529 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2168 % / 1.6304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.658928 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.204766 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.658928 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.204766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.077963 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028191 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027182
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.258442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.258438 7.032467
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.994785241028225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5199 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7550 % / 0.7251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.655808 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.206030 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.655808 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.206030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024332
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.526333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2830806391 7.7030160342
|
|||
|
2 0.4582271872 12.4689960451
|
|||
|
3 0.5249202131 14.2838055978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.970143019123640
|
|||
|
@@ 2 2 -112.794996471116278
|
|||
|
@@ 2 3 -112.728303445185830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6256
|
|||
|
|
|||
|
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 | | 0.912957 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.237741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078334 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064781 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111197 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.0869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.9131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4949
|
|||
|
|
|||
|
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 | | 0.769084 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.199310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359704 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186872 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.888330 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.307189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055590
|
|||
|
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= 0.524920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283087 7.703202
|
|||
|
2 0.458243 12.469436
|
|||
|
3 0.524921 14.283818
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.728302995644896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7032 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6256
|
|||
|
|
|||
|
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 | | 0.912954 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.237744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078335 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064773 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111198 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.0866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.9134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4949
|
|||
|
|
|||
|
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 | | 0.769080 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.199308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359707 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186874 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2744 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.888329 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.307192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 |
|
|||
|
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055590
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.458243
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283439 7.712757
|
|||
|
2 0.459007 12.490212
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.459007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283435 7.712661
|
|||
|
2 0.458998 12.489974
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.794225557650051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6408
|
|||
|
|
|||
|
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 | | 0.913000 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.238183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077645 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064572 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.110480 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.5612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.4388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5117
|
|||
|
|
|||
|
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 | | 0.771757 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.199637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.356986 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.184859 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.198996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9147
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.110343
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.283435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284277 7.735562
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284273 7.735473
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.968950251302132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6763
|
|||
|
|
|||
|
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 | | 0.913100 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.239240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076105 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064078 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.108851 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052495
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.510782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2079974296 5.6598979703
|
|||
|
2 0.4143554936 11.2751865366
|
|||
|
3 0.5018876464 13.6570575772
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.045226228713716
|
|||
|
@@ 2 2 -112.838868164641525
|
|||
|
@@ 2 3 -112.751336011840209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.1741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3180
|
|||
|
|
|||
|
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 | | 0.930004 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.311602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034001 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033820 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198570
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7980 % / 4.0883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4120
|
|||
|
|
|||
|
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 | | 0.907155 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.299206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047993 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051407 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098788 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.058096 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.9696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.7932 % / 43.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.309313 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.202283 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.249507 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.484784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.349947 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.238454 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.430693 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.153647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9068
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142871
|
|||
|
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= 0.501888
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208040 5.661047
|
|||
|
2 0.414392 11.276187
|
|||
|
3 0.502086 13.662454
|
|||
|
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= 0.502086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208039 5.661025
|
|||
|
2 0.414394 11.276221
|
|||
|
3 0.502083 13.662375
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.751140611646520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2504 % / 1.1736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3201
|
|||
|
|
|||
|
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 | | 0.930000 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.311639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033984 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033824 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7943 % / 4.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4198
|
|||
|
|
|||
|
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 | | 0.907259 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.299227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047845 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051242 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098622 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.057949 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.6983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.6768 % / 42.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.316603 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.200509 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.249701 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.488082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.347543 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.236602 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.427257 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.152647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9075
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141847
|
|||
|
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= 0.414394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208529 5.674361
|
|||
|
2 0.414779 11.286710
|
|||
|
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= 0.414779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208527 5.674322
|
|||
|
2 0.414781 11.286774
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.838442328667540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2483 % / 1.1625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3597
|
|||
|
|
|||
|
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 | | 0.929961 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.312052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033717 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033579 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198584
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7616 % / 3.9461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4991
|
|||
|
|
|||
|
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 | | 0.908293 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.299415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.046622 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.049751 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.096621 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.056710 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.077638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043394
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209527 5.701517
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209524 5.701433
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -113.043699855262872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2440 % / 1.1400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4412
|
|||
|
|
|||
|
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 | | 0.929872 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.312904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033188 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033111 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023529
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.526333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2830806391 7.7030160342
|
|||
|
2 0.4582271872 12.4689960451
|
|||
|
3 0.5249202131 14.2838055978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.970143019123668
|
|||
|
@@ 3 2 -112.794996471116306
|
|||
|
@@ 3 3 -112.728303445185844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6256
|
|||
|
|
|||
|
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 | | 0.912957 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.237741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111197 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064781 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078334 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.0869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.9131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4949
|
|||
|
|
|||
|
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 | | 0.769084 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.199310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186872 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359704 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.888330 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.307189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086433 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055590
|
|||
|
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= 0.524920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283087 7.703202
|
|||
|
2 0.458243 12.469436
|
|||
|
3 0.524921 14.283818
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.728302995644896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7032 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6256
|
|||
|
|
|||
|
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 | | 0.912954 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.237744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111198 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064773 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078335 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.0866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.9134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4949
|
|||
|
|
|||
|
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 | | 0.769080 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.199308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186874 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359707 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2744 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.888329 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.307192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086432 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 |
|
|||
|
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055590
|
|||
|
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= 0.458243
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283439 7.712757
|
|||
|
2 0.459007 12.490212
|
|||
|
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= 0.459007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283435 7.712661
|
|||
|
2 0.458998 12.489974
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.794225557650080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6408
|
|||
|
|
|||
|
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 | | 0.913000 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.238183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.110480 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064572 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.077645 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.5612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.4388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5117
|
|||
|
|
|||
|
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 | | 0.771757 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.199637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.184859 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.356986 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.198996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9147
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.110343
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.283435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284277 7.735562
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284273 7.735473
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.968950251302147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6763
|
|||
|
|
|||
|
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 | | 0.913100 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.239240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.108851 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064078 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.076105 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052495
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.510782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2079974296 5.6598979703
|
|||
|
2 0.4143554936 11.2751865366
|
|||
|
3 0.5018876464 13.6570575772
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.045226228713730
|
|||
|
@@ 3 2 -112.838868164641553
|
|||
|
@@ 3 3 -112.751336011840237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.1741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3180
|
|||
|
|
|||
|
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 | | 0.930004 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.311602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033820 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034001 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198570
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7980 % / 4.0883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4120
|
|||
|
|
|||
|
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 | | 0.907155 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.299206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.058096 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098788 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047993 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051407 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.9696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.7932 % / 43.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.309313 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.202283 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.249507 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.484784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.349947 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.238454 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.430693 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.153647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9068
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142871
|
|||
|
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= 0.501888
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208040 5.661047
|
|||
|
2 0.414392 11.276187
|
|||
|
3 0.502086 13.662454
|
|||
|
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= 0.502086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208039 5.661025
|
|||
|
2 0.414394 11.276221
|
|||
|
3 0.502083 13.662375
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.751140611646548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2504 % / 1.1736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3201
|
|||
|
|
|||
|
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 | | 0.930000 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.311639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033824 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033984 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7943 % / 4.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4198
|
|||
|
|
|||
|
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 | | 0.907259 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.299227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.057949 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098622 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047845 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051242 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.6983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.6768 % / 42.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.316603 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.200509 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.249701 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.488082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.347543 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.236602 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.427257 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.152647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9075
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141847
|
|||
|
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= 0.414394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208529 5.674361
|
|||
|
2 0.414779 11.286710
|
|||
|
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= 0.414779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208527 5.674322
|
|||
|
2 0.414781 11.286774
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.838442328667554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2483 % / 1.1625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3597
|
|||
|
|
|||
|
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 | | 0.929961 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.312052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033579 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033717 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198584
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7616 % / 3.9461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4991
|
|||
|
|
|||
|
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 | | 0.908293 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.299415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.056710 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.096621 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.046622 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.049751 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.077638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043394
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209527 5.701517
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209524 5.701433
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -113.043699855262886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2440 % / 1.1400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4412
|
|||
|
|
|||
|
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 | | 0.929872 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.312904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033111 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033188 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023529
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.604402
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3105550642 8.4506331713
|
|||
|
2 0.3150256585 8.5722842304
|
|||
|
3 0.5765790708 15.6895146221
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.942668594031602
|
|||
|
@@ 4 2 -112.938197999735721
|
|||
|
@@ 4 3 -112.676644587501627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3304
|
|||
|
|
|||
|
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 | | 0.639765 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.199506 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639765 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.199506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096981 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096981 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096981 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9325 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0675 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8347
|
|||
|
|
|||
|
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 | | 0.630972 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.197481 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.630972 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.197481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084867 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102665 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102665 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115110 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8541 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.1459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2002
|
|||
|
|
|||
|
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 | | 0.059373 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.059373 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.165800 |
|
|||
|
| 4 1 | 3 5 | 67 | | 0.043565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824726 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263400 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196108
|
|||
|
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= 0.576579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310621 8.452440
|
|||
|
2 0.315120 8.574845
|
|||
|
3 0.577548 15.715880
|
|||
|
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= 0.577548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310619 8.452367
|
|||
|
2 0.315116 8.574752
|
|||
|
3 0.577515 15.714973
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.675708991145967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3400
|
|||
|
|
|||
|
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 | | 0.639904 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.199625 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639904 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.199625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096594 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096594 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096594 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8420
|
|||
|
|
|||
|
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 | | 0.631147 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.197577 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.631147 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.197577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084577 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102352 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102352 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.114758 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.1068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2013
|
|||
|
|
|||
|
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 | | 0.059478 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.059478 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.166845 |
|
|||
|
| 4 1 | 3 5 | 67 | | 0.043692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824549 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263637 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9250
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039463
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196068
|
|||
|
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= 0.315116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311231 8.469013
|
|||
|
2 0.315932 8.596957
|
|||
|
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= 0.315932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311229 8.468962
|
|||
|
2 0.315930 8.596894
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.937293622337251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4195
|
|||
|
|
|||
|
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 | | 0.641110 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.200241 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.641110 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.200241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093536 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093536 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093536 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191960
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3888 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9024
|
|||
|
|
|||
|
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 | | 0.632560 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.198326 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.632560 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.198326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.082180 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.099798 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099798 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111895 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189091
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065150
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311239 8.469248
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.941984493672294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1252 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4203
|
|||
|
|
|||
|
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 | | 0.641124 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.200237 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.641124 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.200237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093507 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093507 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093507 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056124
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.602473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2873425352 7.8189881245
|
|||
|
2 0.3044034249 8.2832385487
|
|||
|
3 0.5347313700 14.5507807595
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.965881123095571
|
|||
|
@@ 4 2 -112.948820233409194
|
|||
|
@@ 4 3 -112.718492288223032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2200 % / 1.7285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0938
|
|||
|
|
|||
|
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 | | 0.658626 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204252 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.658626 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.204252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.035364 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.035364 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046439 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2463 % / 2.6102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8316
|
|||
|
|
|||
|
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 | | 0.658828 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.202341 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.658828 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.202341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045538 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038748 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038748 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056550 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6480 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.8942 % / 89.4578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1649
|
|||
|
|
|||
|
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 | | 0.107171 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.034453 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.107171 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.034453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233702 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.770964 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268221 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9046
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197334
|
|||
|
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= 0.534731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287390 7.820292
|
|||
|
2 0.304589 8.288290
|
|||
|
3 0.537260 14.619583
|
|||
|
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= 0.537260
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287397 7.820472
|
|||
|
2 0.304594 8.288414
|
|||
|
3 0.537168 14.617086
|
|||
|
|
|||
|
Converged root to diff. 0.000092 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.716055618461567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2192 % / 1.7040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1411
|
|||
|
|
|||
|
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 | | 0.658698 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204396 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.658698 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.204396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034916 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034916 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045938 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1789 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2451 % / 2.5760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8692
|
|||
|
|
|||
|
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 | | 0.658939 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.202491 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.658939 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.202491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045095 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038335 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038335 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056048 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.8707 % / 89.5311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1633
|
|||
|
|
|||
|
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 | | 0.106311 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.033488 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.106311 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.033488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233327 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.771496 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268803 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9050
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032238
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197385
|
|||
|
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= 0.304594
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287593 7.825803
|
|||
|
2 0.305184 8.304491
|
|||
|
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= 0.305184
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287594 7.825834
|
|||
|
2 0.305185 8.304515
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.948038340632053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2169 % / 1.6348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2804
|
|||
|
|
|||
|
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 | | 0.658913 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204753 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.658913 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.204753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033638 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033638 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044500 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2806 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2416 % / 2.4777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9811
|
|||
|
|
|||
|
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 | | 0.659256 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.202908 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.659256 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.202908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.043822 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.037159 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037159 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.054570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032981
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.287594
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287611 7.826299
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.965612444856134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2166 % / 1.6315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2876
|
|||
|
|
|||
|
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 | | 0.658923 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.204771 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.658923 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.204771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033581 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033581 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044438 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
Total MP2 energy: -113.2307182739
|
|||
|
Total CC2 energy: -113.2435625965
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3360675 | 9.14486 | 73758.285 | 95.67 |
|
|||
|
| ^1A1 | 2 | 0.4345873 | 11.82572 | 95380.881 | 93.29 |
|
|||
|
| ^1A1 | 3 | 0.4919021 | 13.38534 | 107960.038 | 94.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2698979 | 7.34429 | 59235.738 | 98.90 |
|
|||
|
| ^3A1 | 2 | 0.2991704 | 8.14084 | 65660.307 | 98.73 |
|
|||
|
| ^3A1 | 3 | 0.4472809 | 12.17113 | 98166.808 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 |
|
|||
|
| ^1B1 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 |
|
|||
|
| ^1B1 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 |
|
|||
|
| ^3B1 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 |
|
|||
|
| ^3B1 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 |
|
|||
|
| ^1B2 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 |
|
|||
|
| ^1B2 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 |
|
|||
|
| ^3B2 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 |
|
|||
|
| ^3B2 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3246321 | 8.83369 | 71248.501 | 95.29 |
|
|||
|
| ^1A2 | 2 | 0.3360680 | 9.14488 | 73758.400 | 94.49 |
|
|||
|
| ^1A2 | 3 | 0.6056506 | 16.48059 | 132924.933 | 93.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2991693 | 8.14081 | 65660.071 | 98.73 |
|
|||
|
| ^3A2 | 2 | 0.3235623 | 8.80458 | 71013.716 | 98.43 |
|
|||
|
| ^3A2 | 3 | 0.6046235 | 16.45264 | 132699.528 | 97.88 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9074951186
|
|||
|
2 ^1A1 -112.8089753204
|
|||
|
3 ^1A1 -112.7516604666
|
|||
|
1 ^3A1 -112.9736647146
|
|||
|
2 ^3A1 -112.9443922237
|
|||
|
3 ^3A1 -112.7962817022
|
|||
|
1 ^1B1 -112.9540968235
|
|||
|
2 ^1B1 -112.7592926217
|
|||
|
3 ^1B1 -112.7147211562
|
|||
|
1 ^3B1 -113.0277405126
|
|||
|
2 ^3B1 -112.8241279648
|
|||
|
3 ^3B1 -112.7291573535
|
|||
|
1 ^1B2 -112.9540968235
|
|||
|
2 ^1B2 -112.7592926217
|
|||
|
3 ^1B2 -112.7147211562
|
|||
|
1 ^3B2 -113.0277405126
|
|||
|
2 ^3B2 -112.8241279648
|
|||
|
3 ^3B2 -112.7291573535
|
|||
|
1 ^1A2 -112.9189305375
|
|||
|
2 ^1A2 -112.9074945961
|
|||
|
3 ^1A2 -112.6379120333
|
|||
|
1 ^3A2 -112.9443932987
|
|||
|
2 ^3A2 -112.9200002951
|
|||
|
3 ^3A2 -112.6389390533
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
Total RSTAR energy: -113.2435625965
|
|||
|
Total CCSD energy: -113.2275097927
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3147976 | 8.56608 | 69090.076 | 93.62 |
|
|||
|
| ^1A1 | 2 | 0.4487341 | 12.21067 | 98485.740 | 92.83 |
|
|||
|
| ^1A1 | 3 | 0.5000239 | 13.60634 | 109742.560 | 93.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2523398 | 6.86652 | 55382.192 | 98.86 |
|
|||
|
| ^3A1 | 2 | 0.2834032 | 7.71179 | 62199.809 | 98.61 |
|
|||
|
| ^3A1 | 3 | 0.4515060 | 12.28610 | 99094.106 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 |
|
|||
|
| ^1B1 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 |
|
|||
|
| ^1B1 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 |
|
|||
|
| ^3B1 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 |
|
|||
|
| ^3B1 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 |
|
|||
|
| ^1B2 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 |
|
|||
|
| ^1B2 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 |
|
|||
|
| ^3B2 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 |
|
|||
|
| ^3B2 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3097950 | 8.42995 | 67992.142 | 94.15 |
|
|||
|
| ^1A2 | 2 | 0.3147970 | 8.56606 | 69089.952 | 91.76 |
|
|||
|
| ^1A2 | 3 | 0.6044017 | 16.44661 | 132650.841 | 92.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2834039 | 7.71181 | 62199.973 | 98.61 |
|
|||
|
| ^3A2 | 2 | 0.3036192 | 8.26190 | 66636.711 | 97.94 |
|
|||
|
| ^3A2 | 3 | 0.6024730 | 16.39412 | 132227.528 | 97.92 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9127122393
|
|||
|
2 ^1A1 -112.7787757408
|
|||
|
3 ^1A1 -112.7274858947
|
|||
|
1 ^3A1 -112.9751699581
|
|||
|
2 ^3A1 -112.9441066070
|
|||
|
3 ^3A1 -112.7760038223
|
|||
|
1 ^1B1 -112.9399761639
|
|||
|
2 ^1B1 -112.7487734796
|
|||
|
3 ^1B1 -112.7011765044
|
|||
|
1 ^3B1 -113.0161123892
|
|||
|
2 ^3B1 -112.8072405267
|
|||
|
3 ^3B1 -112.7167280122
|
|||
|
1 ^1B2 -112.9399761639
|
|||
|
2 ^1B2 -112.7487734796
|
|||
|
3 ^1B2 -112.7011765044
|
|||
|
1 ^3B2 -113.0161123892
|
|||
|
2 ^3B2 -112.8072405267
|
|||
|
3 ^3B2 -112.7167280122
|
|||
|
1 ^1A2 -112.9177147956
|
|||
|
2 ^1A2 -112.9127128074
|
|||
|
3 ^1A2 -112.6231080825
|
|||
|
1 ^3A2 -112.9441058608
|
|||
|
2 ^3A2 -112.9238905933
|
|||
|
3 ^3A2 -112.6250368417
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7625972615
|
|||
|
Total RSTAR energy: -113.2275097927
|
|||
|
Total CC3 energy: -113.2532236583
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3159307 | 8.59691 | 69338.778 | 91.89 |
|
|||
|
| ^1A1 | 2 | 0.4405273 | 11.98736 | 96684.555 | 89.58 |
|
|||
|
| ^1A1 | 3 | 0.4880711 | 13.28109 | 107119.214 | 90.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2584384 | 7.03247 | 56720.676 | 98.52 |
|
|||
|
| ^3A1 | 2 | 0.2876091 | 7.82624 | 63122.893 | 98.15 |
|
|||
|
| ^3A1 | 3 | 0.4394330 | 11.95758 | 96444.384 | 97.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 |
|
|||
|
| ^1B1 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 |
|
|||
|
| ^1B1 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 |
|
|||
|
| ^3B1 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 |
|
|||
|
| ^3B1 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 |
|
|||
|
| ^1B2 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 |
|
|||
|
| ^1B2 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 |
|
|||
|
| ^3B2 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 |
|
|||
|
| ^3B2 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3112392 | 8.46925 | 68309.100 | 92.13 |
|
|||
|
| ^1A2 | 2 | 0.3159300 | 8.59689 | 69338.628 | 89.39 |
|
|||
|
| ^1A2 | 3 | 0.5775147 | 15.71497 | 126749.818 | 3.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2876112 | 7.82630 | 63123.364 | 98.15 |
|
|||
|
| ^3A2 | 2 | 0.3051853 | 8.30451 | 66980.434 | 97.28 |
|
|||
|
| ^3A2 | 3 | 0.5371680 | 14.61709 | 117894.756 | 2.60 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9372929368
|
|||
|
2 ^1A1 -112.8126964077
|
|||
|
3 ^1A1 -112.7651526025
|
|||
|
1 ^3A1 -112.9947852410
|
|||
|
2 ^3A1 -112.9656145944
|
|||
|
3 ^3A1 -112.8137907065
|
|||
|
1 ^1B1 -112.9689502513
|
|||
|
2 ^1B1 -112.7942255577
|
|||
|
3 ^1B1 -112.7283029956
|
|||
|
1 ^3B1 -113.0436998553
|
|||
|
2 ^3B1 -112.8384423287
|
|||
|
3 ^3B1 -112.7511406116
|
|||
|
1 ^1B2 -112.9689502513
|
|||
|
2 ^1B2 -112.7942255577
|
|||
|
3 ^1B2 -112.7283029956
|
|||
|
1 ^3B2 -113.0436998553
|
|||
|
2 ^3B2 -112.8384423287
|
|||
|
3 ^3B2 -112.7511406116
|
|||
|
1 ^1A2 -112.9419844937
|
|||
|
2 ^1A2 -112.9372936223
|
|||
|
3 ^1A2 -112.6757089911
|
|||
|
1 ^3A2 -112.9656124449
|
|||
|
2 ^3A2 -112.9480383406
|
|||
|
3 ^3A2 -112.7160556185
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 101055.730 25668.154
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 21:10:51 2020
|
|||
|
Host name : nazare050.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 28 hours 4 minutes 22 seconds
|
|||
|
Total wall time used in DALTON: 7 hours 7 minutes 50 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 21:10:51 2020
|
|||
|
Host name : nazare050.cluster
|