8615 lines
356 KiB
Plaintext
8615 lines
356 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 2.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
|
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----------------------------
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8 : 0.00000000 0.00000000 0.90016348 Isotope 1
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6 : 0.00000000 0.00000000 -1.19983652 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* 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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|
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|
| A1 B1 B2 A2
|
|||
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
C 12.000000
|
|||
|
O 15.994915
|
|||
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
|||
|
Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
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 -1.1998365239
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
|
|||
|
|
|||
|
|
|||
|
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 : 1.111272 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.111272
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 8.466909 0.000000 1.000000 0.000000
|
|||
|
IC 8.466909 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 59688.73 MHz ( 1.991002 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.41 seconds
|
|||
|
Total CPU time used in HERMIT: 4.72 seconds
|
|||
|
Total wall time used in HERMIT: 1.19 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
|
|||
|
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
|
|||
|
-0.132918
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.720581 -0.302519
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.720581 -0.302519
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*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 1.20 seconds
|
|||
|
WALL time used in FORMSUP is 0.62 seconds
|
|||
|
@ 1 -112.489123718 2.70D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005871
|
|||
|
@ MULPOP C 0.27; O -0.27;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.775834376 5.57D-01 -2.87D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996894
|
|||
|
@ MULPOP C 0.20; O -0.20;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.789212616 1.19D-01 -1.34D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000338
|
|||
|
@ MULPOP C 0.19; O -0.19;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.790459417 3.20D-02 -1.25D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000652
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.790524910 2.28D-02 -6.55D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000312
|
|||
|
@ MULPOP C 0.16; O -0.16;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.790547166 2.57D-03 -2.23D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000509
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.790547834 4.71D-04 -6.68D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000509
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.790547855 1.09D-04 -2.07D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000511
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.790547856 1.13D-05 -1.13D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000511
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.790547856 1.52D-06 -1.88D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000511
|
|||
|
@ MULPOP C 0.15; O -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.790547856 3.27D-07 -2.84D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.790547856107 3.27D-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 -20.66417402 -11.35223087 -1.53327099 -0.80584479 -0.55264023
|
|||
|
0.19644336 0.22479751 0.41279886 0.56295685 0.66630615
|
|||
|
0.73057934 0.83710770 1.13472455 1.20374211 1.30441599
|
|||
|
1.66855824 1.72970346 1.89140282 2.07984809 2.14432838
|
|||
|
2.15189987 2.53915580 3.25279881 3.57531751 3.78922441
|
|||
|
|
|||
|
2 B1 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
|
|||
|
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
|
|||
|
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
|
|||
|
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
|
|||
|
6.42943526
|
|||
|
|
|||
|
3 B2 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
|
|||
|
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
|
|||
|
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
|
|||
|
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
|
|||
|
6.42943526
|
|||
|
|
|||
|
4 A2 0.56295685 1.30441599 1.72970346 2.15189987 3.78922441
|
|||
|
3.89692159 4.20600203 5.05670177 6.10756664 6.30927183
|
|||
|
7.42924216 9.27021308 10.54802404 11.84156609 12.16604239
|
|||
|
21.72595408
|
|||
|
|
|||
|
E(LUMO) : 0.13070241 au (symmetry 3)
|
|||
|
- E(HOMO) : -0.55264023 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.68334264 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.512 0.949
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.790547856107
|
|||
|
@ Nuclear repulsion: 22.857142857143
|
|||
|
@ Electronic energy: -135.647690713250
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000327293
|
|||
|
|
|||
|
|
|||
|
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 1.0025 -0.0141 -0.0055 -0.0002 0.0100 0.0049
|
|||
|
2 C :s 0.0004 0.0125 0.4465 0.5433 0.6058 -0.1488 -0.2806
|
|||
|
3 C :s 0.0000 0.0024 0.0073 0.0146 -0.0313 -1.0372 -1.1113
|
|||
|
4 C :s -0.0030 -0.0119 -0.1357 -0.0535 0.1304 1.3675 -1.8600
|
|||
|
5 C :s -0.0002 -0.0059 -0.1065 -0.1423 0.2263 6.0435 2.5802
|
|||
|
6 C :pz 0.0004 0.0154 0.3629 0.2160 -0.7163 0.1398 0.1531
|
|||
|
7 C :pz -0.0009 -0.0077 -0.0147 -0.0048 0.0013 -0.1303 -0.0656
|
|||
|
8 C :pz 0.0002 -0.0096 -0.1327 -0.0638 0.1630 1.7590 -1.0692
|
|||
|
9 C :pz -0.0001 -0.0039 -0.0848 -0.0742 0.1126 1.6261 -2.1682
|
|||
|
10 C :dxx -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
|
|||
|
11 C :dyy -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
|
|||
|
12 C :dzz 0.0002 -0.0011 0.0119 0.0083 -0.0047 0.0201 0.0121
|
|||
|
13 C :dxx 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
|
|||
|
14 C :dyy 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
|
|||
|
15 C :dzz -0.0011 0.0034 -0.0015 -0.0003 -0.0130 -0.1791 -0.3089
|
|||
|
16 C :dxx 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
|
|||
|
17 C :dyy 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
|
|||
|
18 C :dzz 0.0001 0.0004 0.0047 0.0084 -0.0029 -0.2552 -1.3385
|
|||
|
21 C :fzzz 0.0000 0.0002 0.0028 0.0017 -0.0012 -0.0008 -0.0171
|
|||
|
22 C :fxxz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
|
|||
|
23 C :fyyz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
|
|||
|
24 C :fzzz -0.0002 0.0004 0.0035 0.0013 -0.0055 -0.0435 -0.0685
|
|||
|
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
|
|||
|
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0014 0.0041 0.0206
|
|||
|
27 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
|
|||
|
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
|
|||
|
29 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
|
|||
|
30 C :g500 0.0001 -0.0003 0.0020 0.0014 -0.0002 0.0106 -0.0024
|
|||
|
31 O :s 1.0019 -0.0003 -0.0098 0.0011 -0.0007 -0.0334 0.0191
|
|||
|
32 O :s 0.0084 0.0015 0.8147 -0.4530 -0.0743 -0.3313 0.1914
|
|||
|
33 O :s 0.0003 -0.0003 0.0099 -0.0005 -0.0003 0.4249 -0.3185
|
|||
|
34 O :s -0.0020 0.0001 -0.0463 -0.0509 0.0142 0.0496 0.1826
|
|||
|
35 O :s -0.0037 0.0011 -0.1006 -0.1048 -0.0655 -5.9195 5.6778
|
|||
|
36 O :pz -0.0091 -0.0012 -0.2517 -0.7548 0.3662 -0.0611 -0.0375
|
|||
|
37 O :pz 0.0063 0.0006 0.0088 0.0025 -0.0018 -0.0730 0.1715
|
|||
|
38 O :pz -0.0011 -0.0046 0.0162 0.0747 -0.0201 0.6082 -1.2012
|
|||
|
39 O :pz 0.0022 -0.0002 0.0486 0.0599 0.0124 1.0470 -1.3563
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
|
|||
|
43 O :dxx 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
|
|||
|
44 O :dyy 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
|
|||
|
45 O :dzz 0.0017 0.0001 0.0084 0.0126 -0.0070 0.0430 -0.0452
|
|||
|
46 O :dxx 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
|
|||
|
47 O :dyy 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
|
|||
|
48 O :dzz 0.0010 0.0008 0.0159 0.0038 -0.0038 0.2489 -0.1087
|
|||
|
52 O :fxxz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
|
|||
|
53 O :fyyz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
|
|||
|
54 O :fzzz 0.0003 0.0002 -0.0005 -0.0047 0.0025 -0.0181 0.0643
|
|||
|
56 O :g500 -0.0003 -0.0000 0.0010 -0.0005 -0.0000 0.0103 -0.0084
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0046 -0.0000 0.0106 0.0042 -0.0526 0.0149 -0.0052
|
|||
|
2 C :s 0.0972 -0.0000 -0.0634 0.1057 -0.8581 0.3968 -0.2317
|
|||
|
3 C :s 0.2902 0.0000 -1.2256 -0.0481 3.7460 -1.1568 0.5441
|
|||
|
4 C :s 6.1715 -0.0000 1.4129 3.1565 -0.2137 8.1775 9.9480
|
|||
|
5 C :s -0.5890 -0.0000 4.2380 3.9759 -5.7664 2.0698 0.3678
|
|||
|
6 C :pz 0.0677 -0.0000 -0.3102 0.1050 0.3527 0.7348 -1.0917
|
|||
|
7 C :pz -1.1214 -0.0000 0.7416 -0.7583 -0.3649 -2.2078 -4.6328
|
|||
|
8 C :pz 9.3570 0.0000 -2.2561 4.6601 3.8255 13.7108 26.7115
|
|||
|
9 C :pz -0.1261 0.0000 2.1138 1.9102 1.0291 1.4266 0.5631
|
|||
|
10 C :dxx 0.0057 -0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
|
|||
|
11 C :dyy 0.0057 0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
|
|||
|
12 C :dzz -0.0214 0.0000 0.0796 0.0147 -0.0405 0.0832 -0.0287
|
|||
|
13 C :dxx -0.0650 1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
|
|||
|
14 C :dyy -0.0650 -1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
|
|||
|
15 C :dzz 0.5401 -0.0000 -0.4483 0.0947 0.9341 -0.5205 0.8015
|
|||
|
16 C :dxx 0.4528 -0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
|
|||
|
17 C :dyy 0.4528 0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
|
|||
|
18 C :dzz 1.6904 0.0000 0.4945 0.3300 3.1227 3.0590 3.2703
|
|||
|
19 C :fxxz -0.0261 0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
|
|||
|
20 C :fyyz -0.0261 -0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
|
|||
|
21 C :fzzz 0.0014 -0.0000 0.0227 -0.0051 0.0284 0.0009 -0.0308
|
|||
|
22 C :fxxz -0.6717 -0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
|
|||
|
23 C :fyyz -0.6717 0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
|
|||
|
24 C :fzzz -0.5016 -0.0000 0.4614 -0.3495 -0.0788 -0.6018 -1.9537
|
|||
|
25 C :g500 0.0037 -0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
|
|||
|
26 C :g500 0.0074 -0.0000 -0.0323 0.0041 -0.0362 -0.0432 0.0213
|
|||
|
27 C :g500 -0.0173 -0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
|
|||
|
28 C :g500 0.0037 0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
|
|||
|
29 C :g500 -0.0173 0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
|
|||
|
30 C :g500 -0.0066 0.0000 0.0437 0.0017 -0.0026 0.0878 0.0061
|
|||
|
31 O :s 0.0259 -0.0000 -0.0162 -0.1336 -0.0047 0.0142 0.0134
|
|||
|
32 O :s 0.0095 -0.0000 0.2248 -0.1921 0.0434 -0.1284 0.2802
|
|||
|
33 O :s 0.0764 0.0000 0.2800 1.7538 0.2915 0.0006 0.5036
|
|||
|
34 O :s -1.5270 0.0000 -0.6648 2.4492 -0.4214 -2.5755 -1.6763
|
|||
|
35 O :s -7.1706 -0.0000 -4.1706 -17.9674 -7.7815 -11.8101 -17.8346
|
|||
|
36 O :pz -0.2246 0.0000 -0.2370 0.1057 -0.0921 0.7625 0.0484
|
|||
|
37 O :pz -0.1109 0.0000 -0.3710 -0.0237 -0.3434 -1.1004 -0.4707
|
|||
|
38 O :pz 1.5789 -0.0000 2.1047 0.4293 2.3142 6.7409 4.1107
|
|||
|
39 O :pz 4.3412 0.0000 -0.6539 3.4103 2.1547 1.7308 5.5808
|
|||
|
40 O :dxx -0.0038 -0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
|
|||
|
41 O :dyy -0.0038 0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
|
|||
|
42 O :dzz -0.0231 0.0000 0.0029 0.0502 -0.0118 -0.0158 -0.0365
|
|||
|
43 O :dxx -0.0118 0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
|
|||
|
44 O :dyy -0.0118 -0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
|
|||
|
45 O :dzz 0.0717 -0.0000 0.0138 0.1626 0.0489 -0.0336 0.0648
|
|||
|
46 O :dxx -0.0065 -0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
|
|||
|
47 O :dyy -0.0065 0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
|
|||
|
48 O :dzz -0.5971 0.0000 0.1820 1.5383 -0.0296 -0.0715 -0.5692
|
|||
|
49 O :fxxz 0.0015 0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
|
|||
|
50 O :fyyz 0.0015 -0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
|
|||
|
51 O :fzzz 0.0011 0.0000 -0.0035 -0.0035 -0.0066 -0.0129 -0.0031
|
|||
|
52 O :fxxz -0.0539 -0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
|
|||
|
53 O :fyyz -0.0539 0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
|
|||
|
54 O :fzzz 0.0207 0.0000 -0.1768 0.0000 -0.1429 -0.5437 -0.1296
|
|||
|
55 O :g500 0.0020 -0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
|
|||
|
56 O :g500 0.0040 0.0000 0.0071 0.0397 0.0094 0.0039 0.0179
|
|||
|
57 O :g500 -0.0096 -0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
|
|||
|
58 O :g500 0.0020 0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
|
|||
|
59 O :g500 -0.0096 0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
|
|||
|
60 O :g500 -0.0159 0.0000 -0.0003 0.0143 -0.0115 -0.0136 -0.0230
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx -0.0791
|
|||
|
11 C :dyy 0.0791
|
|||
|
13 C :dxx 0.4635
|
|||
|
14 C :dyy -0.4635
|
|||
|
16 C :dxx -0.3283
|
|||
|
17 C :dyy 0.3283
|
|||
|
22 C :fxxz 0.0530
|
|||
|
23 C :fyyz -0.0530
|
|||
|
25 C :g500 -0.0394
|
|||
|
27 C :g500 -0.0475
|
|||
|
28 C :g500 0.0394
|
|||
|
29 C :g500 0.0475
|
|||
|
40 O :dxx 0.0381
|
|||
|
41 O :dyy -0.0381
|
|||
|
43 O :dxx -0.1126
|
|||
|
44 O :dyy 0.1126
|
|||
|
46 O :dxx 0.5464
|
|||
|
47 O :dyy -0.5464
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
|
|||
|
2 C :px 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
|
|||
|
3 C :px 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
|
|||
|
4 C :px 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
|
|||
|
5 C :dxz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
|
|||
|
6 C :dxz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
|
|||
|
7 C :dxz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
|
|||
|
8 C :fxxx -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
|
|||
|
9 C :fxyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
|
|||
|
10 C :fxzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
|
|||
|
11 C :fxxx -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
|
|||
|
12 C :fxyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
|
|||
|
13 C :fxzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
|
|||
|
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
|
|||
|
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
|
|||
|
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
|
|||
|
17 O :px -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
|
|||
|
18 O :px 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
|
|||
|
19 O :px -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
|
|||
|
20 O :px 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
|
|||
|
21 O :dxz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
|
|||
|
22 O :dxz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
|
|||
|
23 O :dxz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
|
|||
|
24 O :fxxx -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
|
|||
|
25 O :fxyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
|
|||
|
26 O :fxzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
|
|||
|
27 O :fxxx 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
|
|||
|
28 O :fxyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
|
|||
|
29 O :fxzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
|
|||
|
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
|
|||
|
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
|
|||
|
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px 0.0000 0.1288 -0.0608 1.0006
|
|||
|
2 C :px -0.0000 0.0292 0.1137 -2.5960
|
|||
|
3 C :px 0.0000 0.1380 -0.2083 11.7968
|
|||
|
4 C :px -0.0000 0.1028 0.5228 -1.2616
|
|||
|
5 C :dxz -0.0000 -0.7375 0.4906 0.1374
|
|||
|
6 C :dxz -0.0000 4.5746 -2.8645 -0.8298
|
|||
|
7 C :dxz 0.0000 -1.0252 0.9159 0.1473
|
|||
|
8 C :fxxx -0.0233 -0.0091 0.0098 -0.0943
|
|||
|
9 C :fxyy 0.0700 -0.0091 0.0098 -0.0943
|
|||
|
10 C :fxzz 0.0000 0.0049 -0.0312 -0.1115
|
|||
|
11 C :fxxx 0.2136 -0.0550 -0.1378 -1.7171
|
|||
|
12 C :fxyy -0.6407 -0.0550 -0.1378 -1.7171
|
|||
|
13 C :fxzz 0.0000 -0.1391 0.7327 -1.7152
|
|||
|
14 C :g500 0.0015 -0.3775 0.2412 0.0643
|
|||
|
15 C :g500 -0.0045 -0.3775 0.2412 0.0643
|
|||
|
16 C :g500 0.0000 -0.3992 0.2850 0.0539
|
|||
|
17 O :px -0.0000 -0.6092 -0.2552 0.1032
|
|||
|
18 O :px 0.0000 -3.0711 -2.0646 0.5719
|
|||
|
19 O :px -0.0000 11.2274 6.9189 -1.8289
|
|||
|
20 O :px -0.0000 -0.8427 -1.1798 0.1083
|
|||
|
21 O :dxz 0.0000 0.0090 -0.0249 0.0002
|
|||
|
22 O :dxz -0.0000 -0.0952 0.1164 0.0340
|
|||
|
23 O :dxz 0.0000 0.2907 -0.1954 -0.2102
|
|||
|
24 O :fxxx -0.0008 -0.0488 -0.0329 0.0085
|
|||
|
25 O :fxyy 0.0025 -0.0488 -0.0329 0.0085
|
|||
|
26 O :fxzz -0.0000 -0.0374 -0.0283 0.0017
|
|||
|
27 O :fxxx 0.0095 -1.2882 -0.8450 0.2213
|
|||
|
28 O :fxyy -0.0285 -1.2882 -0.8450 0.2213
|
|||
|
29 O :fxzz 0.0000 -1.3032 -1.0146 0.2933
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
|
|||
|
2 C :py 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
|
|||
|
3 C :py 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
|
|||
|
4 C :py 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
|
|||
|
5 C :dyz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
|
|||
|
6 C :dyz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
|
|||
|
7 C :dyz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
|
|||
|
8 C :fxxy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
|
|||
|
9 C :fyyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
|
|||
|
10 C :fyzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
|
|||
|
11 C :fxxy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
|
|||
|
12 C :fyyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
|
|||
|
13 C :fyzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
|
|||
|
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
|
|||
|
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
|
|||
|
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
|
|||
|
17 O :py -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
|
|||
|
18 O :py 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
|
|||
|
19 O :py -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
|
|||
|
20 O :py 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
|
|||
|
21 O :dyz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
|
|||
|
22 O :dyz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
|
|||
|
23 O :dyz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
|
|||
|
24 O :fxxy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
|
|||
|
25 O :fyyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
|
|||
|
26 O :fyzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
|
|||
|
27 O :fxxy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
|
|||
|
28 O :fyyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
|
|||
|
29 O :fyzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
|
|||
|
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
|
|||
|
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
|
|||
|
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.1288 -0.0608 1.0006
|
|||
|
2 C :py 0.0000 0.0292 0.1137 -2.5960
|
|||
|
3 C :py 0.0000 0.1380 -0.2083 11.7968
|
|||
|
4 C :py -0.0000 0.1028 0.5228 -1.2616
|
|||
|
5 C :dyz 0.0000 -0.7375 0.4906 0.1374
|
|||
|
6 C :dyz 0.0000 4.5746 -2.8645 -0.8298
|
|||
|
7 C :dyz 0.0000 -1.0252 0.9159 0.1473
|
|||
|
8 C :fxxy 0.0700 -0.0091 0.0098 -0.0943
|
|||
|
9 C :fyyy -0.0233 -0.0091 0.0098 -0.0943
|
|||
|
10 C :fyzz 0.0000 0.0049 -0.0312 -0.1115
|
|||
|
11 C :fxxy -0.6407 -0.0550 -0.1378 -1.7171
|
|||
|
12 C :fyyy 0.2136 -0.0550 -0.1378 -1.7171
|
|||
|
13 C :fyzz 0.0000 -0.1391 0.7327 -1.7152
|
|||
|
14 C :g500 -0.0045 -0.3775 0.2412 0.0643
|
|||
|
15 C :g500 0.0015 -0.3775 0.2412 0.0643
|
|||
|
16 C :g500 0.0000 -0.3992 0.2850 0.0539
|
|||
|
17 O :py -0.0000 -0.6092 -0.2552 0.1032
|
|||
|
18 O :py 0.0000 -3.0711 -2.0646 0.5719
|
|||
|
19 O :py -0.0000 11.2274 6.9189 -1.8289
|
|||
|
20 O :py -0.0000 -0.8427 -1.1798 0.1083
|
|||
|
21 O :dyz 0.0000 0.0090 -0.0249 0.0002
|
|||
|
22 O :dyz -0.0000 -0.0952 0.1164 0.0340
|
|||
|
23 O :dyz 0.0000 0.2907 -0.1954 -0.2102
|
|||
|
24 O :fxxy 0.0025 -0.0488 -0.0329 0.0085
|
|||
|
25 O :fyyy -0.0008 -0.0488 -0.0329 0.0085
|
|||
|
26 O :fyzz 0.0000 -0.0374 -0.0283 0.0017
|
|||
|
27 O :fxxy -0.0285 -1.2882 -0.8450 0.2213
|
|||
|
28 O :fyyy 0.0095 -1.2882 -0.8450 0.2213
|
|||
|
29 O :fyzz 0.0000 -1.3032 -1.0146 0.2933
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.4069 -0.1581 1.1594 -0.0336 2.5687 -0.7916 -0.1943
|
|||
|
2 C :dxy 2.1074 0.9271 -6.9677 0.2069 -11.6201 3.9915 1.1362
|
|||
|
3 C :dxy -1.2981 -0.6567 1.1444 0.3323 1.0174 -0.3835 0.2201
|
|||
|
4 C :fxyz 0.0013 -0.0145 -0.0099 -0.1131 -0.0012 -0.1091 0.0208
|
|||
|
5 C :fxyz -0.0245 0.1059 0.0391 1.3263 0.0638 0.4874 0.5941
|
|||
|
6 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
|
|||
|
7 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
|
|||
|
8 C :g500 -0.1981 -0.0950 0.6011 0.0208 1.2368 -0.4799 -0.0097
|
|||
|
9 O :dxy -0.0080 0.0761 0.0151 -0.0114 0.0099 -0.0006 0.0242
|
|||
|
10 O :dxy 0.0030 -0.2252 -0.0859 0.0435 -0.1612 -0.6034 0.7177
|
|||
|
11 O :dxy -0.0372 1.0928 0.1760 -0.9591 0.0609 0.1181 -1.1417
|
|||
|
12 O :fxyz 0.0011 -0.0006 0.0011 -0.0126 -0.0153 -0.0584 -0.0727
|
|||
|
13 O :fxyz -0.0004 -0.0126 0.0404 0.0856 0.1783 0.8394 0.9723
|
|||
|
14 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
|
|||
|
15 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
|
|||
|
16 O :g500 -0.0013 0.0174 0.0005 -0.0130 0.0025 -0.0062 0.0284
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 -0.3374 0.2549
|
|||
|
2 C :dxy -0.0000 1.8980 -1.5685
|
|||
|
3 C :dxy 0.0000 0.0733 0.1039
|
|||
|
4 C :fxyz 0.0000 -0.5146 -1.0275
|
|||
|
5 C :fxyz -0.0000 0.9537 0.2007
|
|||
|
6 C :g500 -0.2883 -0.2871 0.2013
|
|||
|
7 C :g500 0.2883 -0.2871 0.2013
|
|||
|
8 C :g500 0.0000 0.6222 -0.1752
|
|||
|
9 O :dxy 0.0000 -0.0610 0.0902
|
|||
|
10 O :dxy -0.0000 0.0346 -0.0727
|
|||
|
11 O :dxy 0.0000 -0.6720 0.0547
|
|||
|
12 O :fxyz -0.0000 -0.0359 0.0625
|
|||
|
13 O :fxyz -0.0000 0.8198 -0.5196
|
|||
|
14 O :g500 -0.0068 -0.0310 0.0549
|
|||
|
15 O :g500 0.0068 -0.0310 0.0549
|
|||
|
16 O :g500 0.0000 -0.0816 -0.0478
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.61 seconds
|
|||
|
Total wall time used in SIRIUS : 0.97 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 : -113.2427736653456236
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.2422996898534393
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.2488614116440999
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.2508674510251865
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.2506935453365173
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.2506602123744557
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.2506685242313864
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.2506691233072615
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.2506688053439490
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.2506687840826345
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.2506687721638912
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.2506687691778922
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.250668769178
|
|||
|
Final 2-norm of the CC vector function: 1.89365387D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
|
|||
|
Total MP2 energy: -113.2427736653
|
|||
|
|
|||
|
Total CC2 energy: -113.2506687692
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4063721023 11.0579474084
|
|||
|
2 0.4695471578 12.7770281151
|
|||
|
3 0.5046485434 13.7321854061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.844296666858313
|
|||
|
@@ 1 2 -112.781121611396969
|
|||
|
@@ 1 3 -112.746020225754918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1577
|
|||
|
|
|||
|
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 | | 0.639540 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.250313 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.639542 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.250305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.057885 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.042807 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.057886 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.042806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5339
|
|||
|
|
|||
|
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 | | 0.895749 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.236284 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.236283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.060101 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.044421 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.048680 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.058775 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.044422 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.048680 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.058775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195306
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.906797 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.201148 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.201148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043427 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.061678 |
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.041751 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.044886 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.041750 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.044886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196084
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039386
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3367543037 9.1635507422
|
|||
|
2 0.3677094428 10.0058829265
|
|||
|
3 0.4452638938 12.1162468883
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.913914465484552
|
|||
|
@@ 1 2 -112.882959326346864
|
|||
|
@@ 1 3 -112.805404875404861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4313 % / 0.4783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4375
|
|||
|
|
|||
|
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 | | 0.632003 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.264836 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.631989 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.264827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199088
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2283 % / 0.8045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7890
|
|||
|
|
|||
|
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 | | 0.639165 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.259591 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.639171 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.259586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.044876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3498 % / 0.7940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2965
|
|||
|
|
|||
|
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 | | 0.929259 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.283846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025705 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021390
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3261837400 8.8759110709
|
|||
|
2 0.5172471793 14.0750117274
|
|||
|
3 0.5371549632 14.6167300842
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.924485029223305
|
|||
|
@@ 2 2 -112.733421589879143
|
|||
|
@@ 2 3 -112.713513805968148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9429
|
|||
|
|
|||
|
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 | | 0.904652 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.292861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.049541 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.047188 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060667 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.042112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6872
|
|||
|
|
|||
|
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 | | 0.805022 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.282423 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.277829 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.321955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066276 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.084702 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065472 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8695
|
|||
|
|
|||
|
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 | | 0.372150 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.202202 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.856974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.047619 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.045300 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.055853 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040232
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2430519785 6.6137807703
|
|||
|
2 0.4632291214 12.6051056001
|
|||
|
3 0.5213437005 14.1864837399
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.007616790665878
|
|||
|
@@ 2 2 -112.787439647760024
|
|||
|
@@ 2 3 -112.729325068672608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 0.5273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7373
|
|||
|
|
|||
|
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 | | 0.902170 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.388927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.019315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0908 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5579 % / 1.3513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1678
|
|||
|
|
|||
|
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 | | -0.898723 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.367272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035640 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042297 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.037746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7892 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3348 % / 0.8760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0327
|
|||
|
|
|||
|
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 | | -0.217967 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.378021 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.876316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.022105 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025067 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198786
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022007
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3261837400 8.8759110709
|
|||
|
2 0.5172471793 14.0750117274
|
|||
|
3 0.5371549632 14.6167300842
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.924485029223305
|
|||
|
@@ 3 2 -112.733421589879200
|
|||
|
@@ 3 3 -112.713513805968390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9429
|
|||
|
|
|||
|
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 | | 0.904652 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.292861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060667 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.047188 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.049541 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.042112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6872
|
|||
|
|
|||
|
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 | | 0.805022 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.282423 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.277829 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.321955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076507 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065472 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.084702 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.066276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8695
|
|||
|
|
|||
|
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 | | 0.372150 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.202202 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.856974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.055853 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.045300 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.047619 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040232
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2430519785 6.6137807703
|
|||
|
2 0.4632291214 12.6051056001
|
|||
|
3 0.5213437005 14.1864837399
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.007616790665892
|
|||
|
@@ 3 2 -112.787439647760024
|
|||
|
@@ 3 3 -112.729325068672864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 0.5273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7373
|
|||
|
|
|||
|
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 | | 0.902170 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.388927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.019315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0908 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5579 % / 1.3513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1678
|
|||
|
|
|||
|
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 | | -0.898723 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.367272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037746 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.042297 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7892 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3348 % / 0.8760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0327
|
|||
|
|
|||
|
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 | | -0.217967 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.378021 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.876316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.022105 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025067 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198786
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022007
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3949394083 10.7468479779
|
|||
|
2 0.4063721668 11.0579491627
|
|||
|
3 0.6443421965 17.5334430718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.855729360913244
|
|||
|
@@ 4 2 -112.844296602391566
|
|||
|
@@ 4 3 -112.606326572670667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2030 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0336
|
|||
|
|
|||
|
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 | | -0.635935 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.252466 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.635949 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.252472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.051403 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.051404 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.051404 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6477
|
|||
|
|
|||
|
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 | | 0.636879 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.249271 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636870 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.249267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.054726 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.054728 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.060561 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1819
|
|||
|
|
|||
|
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 | | -0.247966 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.634143 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.247982 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.634183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069577 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.064462 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.064458 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046514
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3677090144 10.0058712694
|
|||
|
2 0.3940942949 10.7238512747
|
|||
|
3 0.6420913586 17.4721946558
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.882959754735978
|
|||
|
@@ 4 2 -112.856574474233099
|
|||
|
@@ 4 3 -112.608577410612639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2283 % / 0.8045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7889
|
|||
|
|
|||
|
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 | | 0.639166 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.259591 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.639167 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.259592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020991 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020991 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.023890 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2620 % / 1.0219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7687
|
|||
|
|
|||
|
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 | | 0.644585 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.254447 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.644572 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.254445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.023080 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.023079 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028964 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4643 % / 1.2700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5273
|
|||
|
|
|||
|
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 | | -0.256032 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.644378 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.255985 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.644265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034115 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.031497 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.031504 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026338
|
|||
|
|
|||
|
|
|||
|
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 : -113.2506687691778922
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.2341108688927562
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.2427026257573743
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.2448204780129402
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.2448498644204733
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.2448741083664032
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.2448563373087325
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.2448514010978755
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.2448501813751420
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.2448496972972123
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.2448496762574592
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.2448496093932135
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.2448496044077473
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.244849604408
|
|||
|
Final 2-norm of the CC vector function: 1.53368660D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
|
|||
|
Total RSTAR energy: -113.2506687692
|
|||
|
|
|||
|
Total CCSD energy: -113.2448496044
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.3895166796 10.5992880244
|
|||
|
2 0.4714230109 12.8280726743
|
|||
|
3 0.5051191342 13.7449908332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.855332924820445
|
|||
|
@@ 1 2 -112.773426593535646
|
|||
|
@@ 1 3 -112.739730470180959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0262
|
|||
|
|
|||
|
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 | | 0.628353 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.255126 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.628353 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.255126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.072090 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.062638 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.072090 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5421 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8059
|
|||
|
|
|||
|
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 | | 0.894007 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.221051 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.221051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063239 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.060942 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.071559 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.060942 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.071559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.912822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055581 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.071998 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.058149 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053129 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053129 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.048417 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.048417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194265
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047550
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3233569583 8.7989904291
|
|||
|
2 0.3560109535 9.6875508399
|
|||
|
3 0.4469592718 12.1623804716
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.921492646114444
|
|||
|
@@ 1 2 -112.888838650861686
|
|||
|
@@ 1 3 -112.797890332592090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4253 % / 0.5871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8880
|
|||
|
|
|||
|
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 | | 0.630265 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.264936 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.630265 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.264936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1741 % / 1.0260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0734
|
|||
|
|
|||
|
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 | | 0.636699 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.261527 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.636699 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.261527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.049183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2803 % / 1.1693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2453
|
|||
|
|
|||
|
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 | | 0.929061 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.279512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.027885 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032659 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.027885 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024080
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3242526187 8.8233625885
|
|||
|
2 0.5157543045 14.0343885382
|
|||
|
3 0.5395343070 14.6814753224
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.920596985708158
|
|||
|
@@ 2 2 -112.729095299889323
|
|||
|
@@ 2 3 -112.705315297401953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2183
|
|||
|
|
|||
|
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 | | 0.900192 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.294661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.074299 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.064652 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.054140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8793
|
|||
|
|
|||
|
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 | | 0.779731 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.271529 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.232824 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.358668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.162718 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.066974 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.086352 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.077954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2017
|
|||
|
|
|||
|
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 | | 0.386143 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.205980 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.832514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.060133 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.052419 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.066937 |
|
|||
|
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.048432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046306
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2406386258 6.5481101019
|
|||
|
2 0.4654352705 12.6651379712
|
|||
|
3 0.5208834924 14.1739608395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.004210978626219
|
|||
|
@@ 2 2 -112.779414333880624
|
|||
|
@@ 2 3 -112.723966112036848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1644 % / 0.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2163
|
|||
|
|
|||
|
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 | | 0.898745 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.392936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.027201 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020370 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.020986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199049
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3585 % / 1.5720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1274
|
|||
|
|
|||
|
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 | | -0.894182 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.370159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036751 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036924 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2554 % / 1.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7319
|
|||
|
|
|||
|
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 | | -0.381965 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.879699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.047331 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025718 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3242526187 8.8233625885
|
|||
|
2 0.5157543045 14.0343885382
|
|||
|
3 0.5395343070 14.6814753224
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.920596985708144
|
|||
|
@@ 3 2 -112.729095299889295
|
|||
|
@@ 3 3 -112.705315297401853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2183
|
|||
|
|
|||
|
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 | | 0.900192 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.294661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064652 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.074299 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.054140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8793
|
|||
|
|
|||
|
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 | | 0.779731 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.271529 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.232824 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.358668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.086352 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.162718 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.066974 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.077954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2017
|
|||
|
|
|||
|
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 | | 0.386143 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.205980 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.832514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.052419 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 |
|
|||
|
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.048432 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.060133 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.066937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046306
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2406386258 6.5481101019
|
|||
|
2 0.4654352705 12.6651379712
|
|||
|
3 0.5208834924 14.1739608395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.004210978626205
|
|||
|
@@ 3 2 -112.779414333880624
|
|||
|
@@ 3 3 -112.723966112036749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1644 % / 0.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2163
|
|||
|
|
|||
|
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 | | 0.898745 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.392936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.027201 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020370 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.020986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199049
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3585 % / 1.5720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1274
|
|||
|
|
|||
|
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 | | -0.894182 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.370159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034706 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036924 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2554 % / 1.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7319
|
|||
|
|
|||
|
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 | | -0.381965 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.879699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025718 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.047331 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3841404272 10.4529927561
|
|||
|
2 0.3895164875 10.5992827985
|
|||
|
3 0.6416860849 17.4611665982
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.860709177170932
|
|||
|
@@ 4 2 -112.855333116868493
|
|||
|
@@ 4 3 -112.603163519514027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3829
|
|||
|
|
|||
|
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 | | -0.629504 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.255489 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.629504 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.255489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.059785 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.059785 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.059785 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7926 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5881
|
|||
|
|
|||
|
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 | | 0.623674 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.253231 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.623673 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.253231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078344 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.066797 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.066797 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076317 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8219
|
|||
|
|
|||
|
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 | | -0.255639 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.625935 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.255644 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.625948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069342 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055642 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055641 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193486
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050626
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3560127663 9.6876001668
|
|||
|
2 0.3779890190 10.2856044237
|
|||
|
3 0.6390097871 17.3883408314
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.888836838131496
|
|||
|
@@ 4 2 -112.866860585387272
|
|||
|
@@ 4 3 -112.605839817282003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1740 % / 1.0260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0734
|
|||
|
|
|||
|
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 | | 0.636681 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.261576 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636681 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.261576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028191 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.028191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1921 % / 1.6693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2610
|
|||
|
|
|||
|
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 | | 0.639863 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.258155 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639863 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.258155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.040252 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036520 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1138 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2980 % / 1.5883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2122
|
|||
|
|
|||
|
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 | | -0.258584 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.641673 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.258549 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.641584 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034667 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.029768 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.029773 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027468
|
|||
|
|
|||
|
|
|||
|
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 : -113.2448496044077473
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.2660419962717100
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.2647039413825354
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.2652935698757375
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.2655068741779445
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.2654878389160871
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.2654925065540397
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.2654937429117439
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.2654937388386855
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.265493738839
|
|||
|
Final 2-norm of the CC vector function: 5.69071776D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
|
|||
|
Total RSTAR energy: -113.2448496044
|
|||
|
|
|||
|
Total CC3 energy: -113.2654937388
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.505119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3882506963 10.5648388676
|
|||
|
2 0.4617371018 12.5645056805
|
|||
|
3 0.4968317914 13.5194807643
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.877243042508312
|
|||
|
@@ 1 2 -112.803756637060701
|
|||
|
@@ 1 3 -112.768661947409555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5552
|
|||
|
|
|||
|
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 | | 0.624347 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.249557 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.624347 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.249557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083292 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072352 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083292 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3075
|
|||
|
|
|||
|
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 | | 0.899345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075037 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071756 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085267 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071756 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.916029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063614 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078702 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060269 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063553 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063553 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059662 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9318
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192599
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053903
|
|||
|
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= 0.496832
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388272 10.565432
|
|||
|
2 0.461784 12.565792
|
|||
|
3 0.496866 13.520422
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.768627347404063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6723 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5562
|
|||
|
|
|||
|
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 | | 0.624360 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.249569 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.624360 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.249569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083261 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072325 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083261 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3085
|
|||
|
|
|||
|
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 | | 0.899346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074993 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071739 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085233 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071739 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.916042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063587 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078681 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060265 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063529 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063529 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059640 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9318
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192603
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053888
|
|||
|
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= 0.461784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388360 10.567809
|
|||
|
2 0.461973 12.570932
|
|||
|
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= 0.461973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388360 10.567802
|
|||
|
2 0.461972 12.570911
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.803521245332874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6978 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5629
|
|||
|
|
|||
|
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 | | 0.624435 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.249653 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.624435 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.249653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083052 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072145 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083052 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3153
|
|||
|
|
|||
|
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 | | 0.899177 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.191856 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.191856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074783 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071557 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085016 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071557 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191479
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057756
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388360
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388542 10.572766
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388542 10.572759
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.876951980552079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5760
|
|||
|
|
|||
|
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 | | 0.624586 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.249802 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.624586 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.249802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082657 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.071823 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082657 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.071823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192611
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053862
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.446959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3268115354 8.8929942539
|
|||
|
2 0.3578653372 9.7380111848
|
|||
|
3 0.4376273118 11.9084449220
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.938682203442198
|
|||
|
@@ 1 2 -112.907628401682032
|
|||
|
@@ 1 3 -112.827866427045933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5879 % / 0.6887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7938
|
|||
|
|
|||
|
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 | | 0.630874 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.261117 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.630874 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.261117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4663 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2030 % / 1.3307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0127
|
|||
|
|
|||
|
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 | | 0.636893 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.257558 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.636893 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.257558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060310 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026057 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3566 % / 1.5282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2150
|
|||
|
|
|||
|
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 | | 0.933594 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.259339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032535 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038590 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032535 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038590 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029222 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027458
|
|||
|
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= 0.437627
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326797 8.892592
|
|||
|
2 0.357876 9.738291
|
|||
|
3 0.437674 11.909728
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.827819263967825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5879 % / 0.6887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7938
|
|||
|
|
|||
|
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 | | 0.630875 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.261117 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.630875 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.261117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2028 % / 1.3296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0160
|
|||
|
|
|||
|
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 | | 0.636896 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.257570 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.636896 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.257570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060266 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026040 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1162 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3563 % / 1.5274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2170
|
|||
|
|
|||
|
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 | | 0.933598 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.259342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032530 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038578 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032530 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038578 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029215 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198107
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027450
|
|||
|
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= 0.357876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326823 8.893310
|
|||
|
2 0.357945 9.740189
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.907548350340178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7338 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5800 % / 0.6862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8305
|
|||
|
|
|||
|
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 | | 0.630880 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.261233 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.630880 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.261233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2021 % / 1.3183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0480
|
|||
|
|
|||
|
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 | | 0.636915 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.257677 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.636915 |
|
|||
|
| 3 3 | 2 1 | 308 | | -0.257677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.059804 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.025835 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.025835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024661
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.326823
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326834 8.893619
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.938659239256097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5780 % / 0.6853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8409
|
|||
|
|
|||
|
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 | | 0.630888 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.261257 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.630888 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.261257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022479
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.539534
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3196059565 8.6969204778
|
|||
|
2 0.5040377496 13.7155648616
|
|||
|
3 0.5318894783 14.4734489517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.945887782350070
|
|||
|
@@ 2 2 -112.761455989206752
|
|||
|
@@ 2 3 -112.733604260523506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6685
|
|||
|
|
|||
|
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 | | 0.898565 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.279938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053915 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091374 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053916 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.077026 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192960
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.9930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.0070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1339
|
|||
|
|
|||
|
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 | | 0.740671 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.263003 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.199979 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.368041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223198 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091313 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118654 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090646 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4392
|
|||
|
|
|||
|
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 | | 0.379049 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.205288 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.828039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075206 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070437 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081187 |
|
|||
|
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063656 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9482
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055840
|
|||
|
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= 0.531889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319639 8.697827
|
|||
|
2 0.504079 13.716690
|
|||
|
3 0.531925 14.474411
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.733568892966218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6695
|
|||
|
|
|||
|
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 | | 0.898558 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.279976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053888 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091353 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053905 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076996 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1354
|
|||
|
|
|||
|
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 | | 0.740806 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.263044 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.200118 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.367949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223077 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091265 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118573 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090510 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9418
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181123
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4410
|
|||
|
|
|||
|
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 | | 0.379018 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.205280 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.828107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075181 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070345 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081171 |
|
|||
|
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063633 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055813
|
|||
|
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= 0.504079
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319756 8.701004
|
|||
|
2 0.504230 13.720788
|
|||
|
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= 0.504230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319755 8.700988
|
|||
|
2 0.504229 13.720771
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.761264669368629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6739
|
|||
|
|
|||
|
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 | | 0.898563 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.280092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053760 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091215 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053834 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076864 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192979
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.8932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1421
|
|||
|
|
|||
|
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 | | 0.741318 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.263189 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.200702 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.367742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.222461 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091038 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118165 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090033 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181226
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084601
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320476 8.720594
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.320476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320474 8.720531
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.945020106020678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7016
|
|||
|
|
|||
|
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 | | 0.898563 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.280991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052985 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.090412 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053439 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076032 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.058992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052161
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.520883
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2375677447 6.4645471779
|
|||
|
2 0.4622484200 12.5784193581
|
|||
|
3 0.5121219359 13.9355467609
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.027925994101395
|
|||
|
@@ 2 2 -112.803245318800606
|
|||
|
@@ 2 3 -112.753371802909911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2108 % / 1.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9390
|
|||
|
|
|||
|
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 | | 0.901535 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.384472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034686 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6025 % / 2.6523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4520
|
|||
|
|
|||
|
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 | | -0.887890 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.367508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037382 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052208 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056672 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047825 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5951
|
|||
|
|
|||
|
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 | | -0.376733 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.887581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061699 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031177 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029983
|
|||
|
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= 0.512122
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237595 6.465296
|
|||
|
2 0.462260 12.578733
|
|||
|
3 0.512145 13.936186
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.753348312655930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2108 % / 1.0251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9392
|
|||
|
|
|||
|
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 | | 0.901527 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.384494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034688 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6012 % / 2.6476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4572
|
|||
|
|
|||
|
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 | | -0.887919 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.367530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037307 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052120 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056608 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047752 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5951
|
|||
|
|
|||
|
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 | | -0.376747 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.887575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061698 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031176 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
|
|||
|
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029983
|
|||
|
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= 0.462260
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237803 6.470938
|
|||
|
2 0.462339 12.580878
|
|||
|
|
|||
|
Converged root to diff. -0.000079 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.803154955644047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2102 % / 1.0209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9572
|
|||
|
|
|||
|
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 | | 0.901490 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.384630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034570 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023844 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198765
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5934 % / 2.6177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4902
|
|||
|
|
|||
|
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 | | -0.888137 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.367576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036913 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051665 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056125 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047353 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.038998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035839
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.237803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238612 6.492960
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238612
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238610 6.492908
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -113.026883760620706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2076 % / 1.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0234
|
|||
|
|
|||
|
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 | | 0.901287 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.385282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034179 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023604 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022030
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.539534
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3196059565 8.6969204778
|
|||
|
2 0.5040377496 13.7155648616
|
|||
|
3 0.5318894783 14.4734489517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.945887782350084
|
|||
|
@@ 3 2 -112.761455989206752
|
|||
|
@@ 3 3 -112.733604260523450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6685
|
|||
|
|
|||
|
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 | | 0.898565 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.279938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077026 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053916 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091374 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053915 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192960
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.9930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.0070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1339
|
|||
|
|
|||
|
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 | | 0.740671 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.263003 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.199979 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.368041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090646 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118654 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223198 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091313 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4392
|
|||
|
|
|||
|
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 | | 0.379049 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.205288 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.828039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070437 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 |
|
|||
|
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063656 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075206 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081187 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9482
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055840
|
|||
|
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= 0.531889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319639 8.697827
|
|||
|
2 0.504079 13.716690
|
|||
|
3 0.531925 14.474411
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.733568892966147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6695
|
|||
|
|
|||
|
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 | | 0.898558 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.279976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076996 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053905 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091353 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053888 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1354
|
|||
|
|
|||
|
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 | | 0.740806 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.263044 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.200118 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.367949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090510 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118573 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223077 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091265 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9418
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181123
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4410
|
|||
|
|
|||
|
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 | | 0.379018 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.205280 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.828107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070345 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 |
|
|||
|
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063633 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075181 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081171 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055813
|
|||
|
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= 0.504079
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319756 8.701004
|
|||
|
2 0.504230 13.720788
|
|||
|
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= 0.504230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319755 8.700988
|
|||
|
2 0.504229 13.720771
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.761264669368629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6739
|
|||
|
|
|||
|
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 | | 0.898563 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.280092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076864 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053834 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091215 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053760 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192979
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.8932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1421
|
|||
|
|
|||
|
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 | | 0.741318 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.263189 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.200702 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.367742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090033 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118165 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.222461 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091038 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181226
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084601
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320476 8.720594
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.320476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320474 8.720531
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.945020106020678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7016
|
|||
|
|
|||
|
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 | | 0.898563 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.280991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076032 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053439 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.090412 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052985 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.058992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052161
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.520883
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2375677447 6.4645471779
|
|||
|
2 0.4622484200 12.5784193581
|
|||
|
3 0.5121219359 13.9355467609
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.027925994101409
|
|||
|
@@ 3 2 -112.803245318800620
|
|||
|
@@ 3 3 -112.753371802909854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2108 % / 1.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9390
|
|||
|
|
|||
|
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 | | 0.901535 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.384472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034686 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6025 % / 2.6523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4520
|
|||
|
|
|||
|
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 | | -0.887890 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.367508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047825 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056672 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052208 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039323 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5951
|
|||
|
|
|||
|
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 | | -0.376733 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.887581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031177 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061699 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029983
|
|||
|
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= 0.512122
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237595 6.465296
|
|||
|
2 0.462260 12.578733
|
|||
|
3 0.512145 13.936186
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.753348312655874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2108 % / 1.0251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9392
|
|||
|
|
|||
|
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 | | 0.901527 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.384494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034688 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6012 % / 2.6476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4572
|
|||
|
|
|||
|
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 | | -0.887919 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.367530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047752 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056608 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052120 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039297 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3228 % / 1.9246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5951
|
|||
|
|
|||
|
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 | | -0.376747 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.887575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031176 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061698 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 |
|
|||
|
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029983
|
|||
|
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= 0.462260
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237803 6.470938
|
|||
|
2 0.462339 12.580878
|
|||
|
|
|||
|
Converged root to diff. -0.000079 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.803154955644061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2102 % / 1.0209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9572
|
|||
|
|
|||
|
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 | | 0.901490 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.384630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034570 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023844 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198765
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5934 % / 2.6177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4902
|
|||
|
|
|||
|
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 | | -0.888137 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.367576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047353 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056125 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051665 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.038998 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035839
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.237803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238612 6.492960
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238612
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238610 6.492908
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -113.026883760620720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2076 % / 1.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0234
|
|||
|
|
|||
|
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 | | 0.901287 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.385282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034179 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023604 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022030
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.641686
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3833094215 10.4303799389
|
|||
|
2 0.3878842607 10.5548676465
|
|||
|
3 0.6389660843 17.3871516165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.882184317369408
|
|||
|
@@ 4 2 -112.877609478153644
|
|||
|
@@ 4 3 -112.626527654557279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7870
|
|||
|
|
|||
|
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 | | -0.625204 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.250479 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.625204 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.250479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193372
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1092
|
|||
|
|
|||
|
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 | | 0.617460 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.246613 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.617460 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.246613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101041 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190395
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5491
|
|||
|
|
|||
|
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 | | -0.263934 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.590313 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.263938 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.590321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137175 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102802 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102803 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073549 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084105 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073040
|
|||
|
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= 0.638966
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383314 10.430516
|
|||
|
2 0.387891 10.555062
|
|||
|
3 0.638970 17.387266
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.626523453244999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7870
|
|||
|
|
|||
|
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 | | -0.625204 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.250479 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.625204 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.250479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193372
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1092
|
|||
|
|
|||
|
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 | | 0.617462 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.246609 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.617462 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.246609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101040 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190395
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5491
|
|||
|
|
|||
|
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 | | -0.263923 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.590317 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.263926 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.590326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137177 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102803 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102804 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073550 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084106 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073041
|
|||
|
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= 0.387891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383781 10.443208
|
|||
|
2 0.388542 10.572779
|
|||
|
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= 0.388542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383780 10.443180
|
|||
|
2 0.388541 10.572740
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.876952680908147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8432
|
|||
|
|
|||
|
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 | | -0.625762 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.250950 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.625762 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.250950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1563
|
|||
|
|
|||
|
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 | | 0.618259 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.247272 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.618259 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.247272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098372 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076332 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076332 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.087323 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.087323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060405
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.383780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383787 10.443388
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.881706287247781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8432
|
|||
|
|
|||
|
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 | | -0.625762 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.250950 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.625762 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.250950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050363
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.639010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3576983142 9.7334662601
|
|||
|
2 0.3765874406 10.2474655353
|
|||
|
3 0.6116839587 16.6447672162
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.907795424596912
|
|||
|
@@ 4 2 -112.888906298219112
|
|||
|
@@ 4 3 -112.653809780103046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4338 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2048 % / 1.3614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9277
|
|||
|
|
|||
|
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 | | 0.636837 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.257285 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636837 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.257285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026248 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026248 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035307 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2348 % / 2.2614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2499
|
|||
|
|
|||
|
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 | | 0.639016 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.253241 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639016 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.253241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053643 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043659 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.6222 % / 88.4875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2012
|
|||
|
|
|||
|
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 | | 0.124173 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.053640 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.124173 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.053640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227345 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210360 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227345 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683276 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306442 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9159
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196071
|
|||
|
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= 0.611684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.357721 9.734072
|
|||
|
2 0.376656 10.249343
|
|||
|
3 0.612601 16.669725
|
|||
|
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= 0.612601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.357722 9.734106
|
|||
|
2 0.376657 10.249357
|
|||
|
3 0.612571 16.668897
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.652923009386285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2045 % / 1.3568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9403
|
|||
|
|
|||
|
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 | | 0.636847 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.257326 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636847 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.257326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026159 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026159 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035208 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198433
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2343 % / 2.2531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2612
|
|||
|
|
|||
|
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 | | 0.639036 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.253293 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639036 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.253293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053458 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043559 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.6126 % / 88.5282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2004
|
|||
|
|
|||
|
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 | | 0.123846 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.052952 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.123846 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.052952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227064 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210208 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227064 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683431 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306776 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9159
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039290
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196103
|
|||
|
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= 0.376657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.357927 9.739687
|
|||
|
2 0.377217 10.264605
|
|||
|
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= 0.377217
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.357928 9.739703
|
|||
|
2 0.377218 10.264614
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.888276104539159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2022 % / 1.3210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0405
|
|||
|
|
|||
|
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 | | 0.636907 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.257663 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636907 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.257663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025486 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025486 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034428 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2310 % / 2.1868 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3529
|
|||
|
|
|||
|
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 | | 0.639197 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.253713 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.639197 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.253713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.052000 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042720 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.042720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031099
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.357928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.357947 9.740243
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.907546379908879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2020 % / 1.3190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0465
|
|||
|
|
|||
|
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 | | 0.636917 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.257671 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.636917 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.257671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025450 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025450 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034387 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024666
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
Total MP2 energy: -113.2427736653
|
|||
|
Total CC2 energy: -113.2506687692
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4063721 | 11.05795 | 89188.367 | 96.38 |
|
|||
|
| ^1A1 | 2 | 0.4695472 | 12.77703 | 103053.688 | 95.36 |
|
|||
|
| ^1A1 | 3 | 0.5046485 | 13.73219 | 110757.552 | 96.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3367543 | 9.16355 | 73909.026 | 99.09 |
|
|||
|
| ^3A1 | 2 | 0.3677094 | 10.00588 | 80702.894 | 98.97 |
|
|||
|
| ^3A1 | 3 | 0.4452639 | 12.11625 | 97724.128 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 |
|
|||
|
| ^1B1 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 |
|
|||
|
| ^1B1 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 |
|
|||
|
| ^3B1 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 |
|
|||
|
| ^3B1 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 |
|
|||
|
| ^1B2 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 |
|
|||
|
| ^1B2 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 |
|
|||
|
| ^3B2 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 |
|
|||
|
| ^3B2 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3949394 | 10.74685 | 86679.180 | 96.20 |
|
|||
|
| ^1A2 | 2 | 0.4063722 | 11.05795 | 89188.381 | 95.58 |
|
|||
|
| ^1A2 | 3 | 0.6443422 | 17.53344 | 141416.765 | 94.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3677090 | 10.00587 | 80702.800 | 98.97 |
|
|||
|
| ^3A2 | 2 | 0.3940943 | 10.72385 | 86493.699 | 98.72 |
|
|||
|
| ^3A2 | 3 | 0.6420914 | 17.47219 | 140922.763 | 98.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8442966669
|
|||
|
2 ^1A1 -112.7811216114
|
|||
|
3 ^1A1 -112.7460202258
|
|||
|
1 ^3A1 -112.9139144655
|
|||
|
2 ^3A1 -112.8829593263
|
|||
|
3 ^3A1 -112.8054048754
|
|||
|
1 ^1B1 -112.9244850292
|
|||
|
2 ^1B1 -112.7334215899
|
|||
|
3 ^1B1 -112.7135138060
|
|||
|
1 ^3B1 -113.0076167907
|
|||
|
2 ^3B1 -112.7874396478
|
|||
|
3 ^3B1 -112.7293250687
|
|||
|
1 ^1B2 -112.9244850292
|
|||
|
2 ^1B2 -112.7334215899
|
|||
|
3 ^1B2 -112.7135138060
|
|||
|
1 ^3B2 -113.0076167907
|
|||
|
2 ^3B2 -112.7874396478
|
|||
|
3 ^3B2 -112.7293250687
|
|||
|
1 ^1A2 -112.8557293609
|
|||
|
2 ^1A2 -112.8442966024
|
|||
|
3 ^1A2 -112.6063265727
|
|||
|
1 ^3A2 -112.8829597547
|
|||
|
2 ^3A2 -112.8565744742
|
|||
|
3 ^3A2 -112.6085774106
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
Total RSTAR energy: -113.2506687692
|
|||
|
Total CCSD energy: -113.2448496044
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3895167 | 10.59929 | 85489.029 | 94.19 |
|
|||
|
| ^1A1 | 2 | 0.4714230 | 12.82807 | 103465.391 | 93.54 |
|
|||
|
| ^1A1 | 3 | 0.5051191 | 13.74499 | 110860.835 | 94.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3233570 | 8.79899 | 70968.649 | 98.99 |
|
|||
|
| ^3A1 | 2 | 0.3560110 | 9.68755 | 78135.372 | 98.80 |
|
|||
|
| ^3A1 | 3 | 0.4469593 | 12.16238 | 98096.221 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 |
|
|||
|
| ^1B1 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 |
|
|||
|
| ^1B1 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 |
|
|||
|
| ^3B1 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 |
|
|||
|
| ^3B1 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 |
|
|||
|
| ^1B2 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 |
|
|||
|
| ^1B2 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 |
|
|||
|
| ^3B2 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 |
|
|||
|
| ^3B2 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3841404 | 10.45299 | 84309.078 | 95.05 |
|
|||
|
| ^1A2 | 2 | 0.3895165 | 10.59928 | 85488.987 | 92.79 |
|
|||
|
| ^1A2 | 3 | 0.6416861 | 17.46117 | 140833.816 | 93.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3560128 | 9.68760 | 78135.770 | 98.80 |
|
|||
|
| ^3A2 | 2 | 0.3779890 | 10.28560 | 82959.000 | 98.14 |
|
|||
|
| ^3A2 | 3 | 0.6390098 | 17.38834 | 140246.436 | 98.11 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8553329248
|
|||
|
2 ^1A1 -112.7734265935
|
|||
|
3 ^1A1 -112.7397304702
|
|||
|
1 ^3A1 -112.9214926461
|
|||
|
2 ^3A1 -112.8888386509
|
|||
|
3 ^3A1 -112.7978903326
|
|||
|
1 ^1B1 -112.9205969857
|
|||
|
2 ^1B1 -112.7290952999
|
|||
|
3 ^1B1 -112.7053152974
|
|||
|
1 ^3B1 -113.0042109786
|
|||
|
2 ^3B1 -112.7794143339
|
|||
|
3 ^3B1 -112.7239661120
|
|||
|
1 ^1B2 -112.9205969857
|
|||
|
2 ^1B2 -112.7290952999
|
|||
|
3 ^1B2 -112.7053152974
|
|||
|
1 ^3B2 -113.0042109786
|
|||
|
2 ^3B2 -112.7794143339
|
|||
|
3 ^3B2 -112.7239661120
|
|||
|
1 ^1A2 -112.8607091772
|
|||
|
2 ^1A2 -112.8553331169
|
|||
|
3 ^1A2 -112.6031635195
|
|||
|
1 ^3A2 -112.8888368381
|
|||
|
2 ^3A2 -112.8668605854
|
|||
|
3 ^3A2 -112.6058398173
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7905478561
|
|||
|
Total RSTAR energy: -113.2448496044
|
|||
|
Total CC3 energy: -113.2654937388
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3885418 | 10.57276 | 85275.058 | 92.75 |
|
|||
|
| ^1A1 | 2 | 0.4619725 | 12.57091 | 101391.242 | 91.66 |
|
|||
|
| ^1A1 | 3 | 0.4968664 | 13.52042 | 109049.567 | 92.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3268345 | 8.89362 | 71731.881 | 98.74 |
|
|||
|
| ^3A1 | 2 | 0.3579454 | 9.74019 | 78559.931 | 98.48 |
|
|||
|
| ^3A1 | 3 | 0.4376745 | 11.90973 | 96058.443 | 98.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 |
|
|||
|
| ^1B1 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 |
|
|||
|
| ^1B1 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 |
|
|||
|
| ^3B1 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 |
|
|||
|
| ^3B1 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 |
|
|||
|
| ^1B2 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 |
|
|||
|
| ^1B2 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 |
|
|||
|
| ^3B2 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 |
|
|||
|
| ^3B2 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3837875 | 10.44339 | 84231.609 | 93.66 |
|
|||
|
| ^1A2 | 2 | 0.3885411 | 10.57274 | 85274.905 | 90.88 |
|
|||
|
| ^1A2 | 3 | 0.6389703 | 17.38727 | 140237.767 | 86.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3579474 | 9.74024 | 78560.364 | 98.48 |
|
|||
|
| ^3A2 | 2 | 0.3772176 | 10.26461 | 82789.700 | 97.58 |
|
|||
|
| ^3A2 | 3 | 0.6125707 | 16.66890 | 134443.734 | 3.86 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8769519806
|
|||
|
2 ^1A1 -112.8035212453
|
|||
|
3 ^1A1 -112.7686273474
|
|||
|
1 ^3A1 -112.9386592393
|
|||
|
2 ^3A1 -112.9075483503
|
|||
|
3 ^3A1 -112.8278192640
|
|||
|
1 ^1B1 -112.9450201060
|
|||
|
2 ^1B1 -112.7612646694
|
|||
|
3 ^1B1 -112.7335688930
|
|||
|
1 ^3B1 -113.0268837606
|
|||
|
2 ^3B1 -112.8031549556
|
|||
|
3 ^3B1 -112.7533483127
|
|||
|
1 ^1B2 -112.9450201060
|
|||
|
2 ^1B2 -112.7612646694
|
|||
|
3 ^1B2 -112.7335688930
|
|||
|
1 ^3B2 -113.0268837606
|
|||
|
2 ^3B2 -112.8031549556
|
|||
|
3 ^3B2 -112.7533483127
|
|||
|
1 ^1A2 -112.8817062872
|
|||
|
2 ^1A2 -112.8769526809
|
|||
|
3 ^1A2 -112.6265234532
|
|||
|
1 ^3A2 -112.9075463799
|
|||
|
2 ^3A2 -112.8882761045
|
|||
|
3 ^3A2 -112.6529230094
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 108445.675 29472.744
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:14:16 2020
|
|||
|
Host name : nazare050.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 30 hours 7 minutes 33 seconds
|
|||
|
Total wall time used in DALTON: 8 hours 11 minutes 15 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:14:16 2020
|
|||
|
Host name : nazare050.cluster
|