8210 lines
332 KiB
Plaintext
8210 lines
332 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) : Thu Jan 16 08:16:57 2020
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Host name : nazare094.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/HCl/DZ
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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-pVDZ
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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=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 2.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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17 : 0.00000000 0.00000000 0.06443056 Isotope 1
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1 : 0.00000000 0.00000000 -2.23556944 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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@ * 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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|
H 1.007825
|
|||
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Cl 34.968853
|
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|
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Total mass: 35.976678 amu
|
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Natural abundance: 75.759 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
|||
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Number of atom types : 2
|
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" 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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H 1 1.0000 7 5 [4s1p|2s1p]
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|||
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Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 18.0000 49 24
|
|||
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
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Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.217108 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.217108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.451120 0.000000 1.000000 0.000000
|
|||
|
IC 1.451120 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 348268.19 MHz ( 11.616976 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 7.391304347826 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
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 -1.14024993 -2.89822604 -9.66744146
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.07 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 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: 9 3 3 1
|
|||
|
|
|||
|
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
|
|||
|
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
|
|||
|
-0.278005 -0.222224 -0.110989 -0.018582
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.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 18
|
|||
|
@ 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 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 )
|
|||
|
@ 1 -459.993831472 1.18D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003186
|
|||
|
@ MULPOP H 0.09; Cl -0.09;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.080532280 2.43D-01 -8.67D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999422
|
|||
|
@ MULPOP H 0.09; Cl -0.09;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.086457366 6.71D-02 -5.93D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000085
|
|||
|
@ MULPOP H 0.11; Cl -0.11;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.087014035 1.56D-02 -5.57D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999901
|
|||
|
@ MULPOP H 0.14; Cl -0.14;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.087057325 2.35D-03 -4.33D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999918
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.087058111 5.87D-04 -7.86D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999919
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.087058147 9.87D-05 -3.57D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999921
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.087058148 1.27D-05 -1.41D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999920
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.087058148 9.10D-07 -2.01D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.087058148086 9.10D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.84391769 -10.56826735 -8.03738404 -1.12550812 -0.63267944
|
|||
|
0.16206367 0.48923908 0.72359688 0.92007708 0.97984485
|
|||
|
1.38107421 2.52533447 3.24525659
|
|||
|
|
|||
|
2 B1 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
|
|||
|
|
|||
|
|
|||
|
4 A2 0.97984485
|
|||
|
|
|||
|
E(LUMO) : 0.16206367 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47309841 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.63516208 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.087058148086
|
|||
|
@ Nuclear repulsion: 7.391304347826
|
|||
|
@ Electronic energy: -467.478362495912
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000910443
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s 0.0000 0.0005 -0.0016 0.3501 0.6407 -0.2770 -1.6661
|
|||
|
2 H :s -0.0001 -0.0013 0.0014 -0.1587 -0.2252 -1.5379 1.5680
|
|||
|
3 H :pz 0.0000 0.0005 -0.0005 0.0336 0.0312 -0.0045 0.0687
|
|||
|
4 Cl :s 1.0000 0.0000 0.0000 -0.0001 0.0027 -0.0195 -0.0152
|
|||
|
5 Cl :s 0.0001 -1.0016 0.0051 -0.0056 0.0107 -0.1128 -0.0907
|
|||
|
6 Cl :s 0.0008 -0.0096 -0.0030 0.9121 -0.2960 0.1041 -0.1023
|
|||
|
7 Cl :s 0.0003 -0.0003 0.0007 -0.0418 -0.1599 1.0882 0.1992
|
|||
|
8 Cl :pz -0.0000 0.0058 1.0000 0.0095 0.0124 0.0067 0.0340
|
|||
|
9 Cl :pz 0.0001 0.0018 0.0000 -0.1074 -0.7639 -0.3933 0.0386
|
|||
|
10 Cl :pz -0.0001 -0.0016 -0.0011 0.0431 0.1013 -0.6899 -0.5444
|
|||
|
11 Cl :dxx -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
|
|||
|
12 Cl :dyy -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
|
|||
|
13 Cl :dzz -0.0003 0.0024 0.0003 0.0097 0.0375 -0.0421 -0.2536
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s 0.0774 0.4073 0.0000 1.6466 2.0254 -0.6325
|
|||
|
2 H :s -0.1674 -1.8114 -0.0000 -0.8149 -0.4148 0.8068
|
|||
|
3 H :pz -0.1481 -0.2216 0.0000 -0.2880 1.6268 -0.3096
|
|||
|
4 Cl :s 0.1054 -0.1807 -0.0000 0.0645 0.0102 0.0119
|
|||
|
5 Cl :s 0.6723 -1.1823 -0.0000 0.4129 0.0228 -0.5560
|
|||
|
6 Cl :s 1.6071 -2.7353 -0.0000 0.8282 -0.2841 -3.5471
|
|||
|
7 Cl :s -2.3029 4.6712 0.0000 -1.5315 -1.0045 -0.6025
|
|||
|
8 Cl :pz 0.1301 0.1154 0.0000 -0.0657 0.2453 -0.0747
|
|||
|
9 Cl :pz 1.3363 1.0824 -0.0000 -0.3563 1.6517 -0.4997
|
|||
|
10 Cl :pz -1.5712 -1.8669 -0.0000 0.8927 -0.2988 0.4786
|
|||
|
11 Cl :dxx 0.1165 -0.1815 -0.5000 0.3466 0.2837 1.0472
|
|||
|
12 Cl :dyy 0.1165 -0.1815 0.5000 0.3466 0.2837 1.0472
|
|||
|
13 Cl :dzz 0.2383 -0.1728 -0.0000 -0.4449 -0.6101 1.2000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0001 -0.0254 -0.0420 -0.3191 1.0583
|
|||
|
2 Cl :px -0.9999 0.0012 -0.1914 0.0126 -0.0022
|
|||
|
3 Cl :px 0.0024 -0.9686 -1.8064 0.1672 -0.1026
|
|||
|
4 Cl :px -0.0006 -0.0283 2.0711 -0.0677 -0.1891
|
|||
|
5 Cl :dxz 0.0002 0.0170 0.0439 0.8465 0.6497
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0001 -0.0254 -0.0420 -0.3191 1.0583
|
|||
|
2 Cl :py -0.9999 0.0012 -0.1914 0.0126 -0.0022
|
|||
|
3 Cl :py 0.0024 -0.9686 -1.8064 0.1672 -0.1026
|
|||
|
4 Cl :py -0.0006 -0.0283 2.0711 -0.0677 -0.1891
|
|||
|
5 Cl :dyz 0.0002 0.0170 0.0439 0.8465 0.6497
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.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 : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.2430143259393276
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.2430127809025748
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.2434245988630437
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.2434392910574843
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.2434363359805047
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.2434361961979334
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.2434363133672832
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.2434363107445279
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.243436310745
|
|||
|
Final 2-norm of the CC vector function: 1.03998560D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
|
|||
|
Total MP2 energy: -460.2430143259
|
|||
|
|
|||
|
Total CC2 energy: -460.2434363107
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 50
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5122573409 13.9392313163
|
|||
|
2 0.8051337637 21.9088041834
|
|||
|
3 0.8577606856 23.3408555774
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.731178969892369
|
|||
|
@@ 1 2 -459.438302547081719
|
|||
|
@@ 1 3 -459.385675625094621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3248
|
|||
|
|
|||
|
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 | 33 | | 0.978090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045950 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.052046 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051227 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.039927 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.035154 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.039927 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.035154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197546
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5305
|
|||
|
|
|||
|
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 | 34 | | 0.924603 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.233789 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.233799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044559 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.033471 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040482 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | -0.702316 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.702319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029048 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022963
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 50
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4203387956 11.4380004654
|
|||
|
2 0.6972055998 18.9719294494
|
|||
|
3 0.7529208155 20.4880175895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.823097515145378
|
|||
|
@@ 1 2 -459.546230710946418
|
|||
|
@@ 1 3 -459.490515495273087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1415 % / 0.3825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7785
|
|||
|
|
|||
|
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 | 33 | | 0.955255 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.234018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.016661 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020953 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018089 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1261 % / 0.3791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0332
|
|||
|
|
|||
|
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 | 33 | | -0.230851 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.947645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014380 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.016729 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017319 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014499 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017931 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199494
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7115 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0730 % / 0.2156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.5895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.366672 |
|
|||
|
| 1 1 | 3 5 | 35 | | -0.204233 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.625781 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.625782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.012608 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.010805 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.010805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010743
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3280173491 8.9258061138
|
|||
|
2 0.6184846799 16.8298242519
|
|||
|
3 0.8267773509 22.4977561508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.915418961648584
|
|||
|
@@ 2 2 -459.624951630876467
|
|||
|
@@ 2 3 -459.416658959868641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.975555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.061251 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036296 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.041696 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.037077 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042889 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.032979 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.033959 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042731 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046880 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044637 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.032634 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.032560 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.984217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.034893 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.032114 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.034816 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.034455 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030298 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.032114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3034244387 8.2565989798
|
|||
|
2 0.5867717936 15.9668727188
|
|||
|
3 0.7978627495 21.7109498224
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.940011872056743
|
|||
|
@@ 2 2 -459.656664517161119
|
|||
|
@@ 2 3 -459.445573561282856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1737 % / 0.5102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0504
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.973655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027514 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017270 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023804 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017539 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.017642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2989 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018628 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016822 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.023869 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020441 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1355 % / 0.4206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.979062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.015300 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.016917 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015392 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014915
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3280173491 8.9258061138
|
|||
|
2 0.6184846799 16.8298242519
|
|||
|
3 0.8267773509 22.4977561508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.915418961648584
|
|||
|
@@ 3 2 -459.624951630876467
|
|||
|
@@ 3 3 -459.416658959868641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.975555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.032979 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042889 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.061251 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036296 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.037077 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.041696 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032560 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.033959 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042731 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046880 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044637 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.032634 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.032560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.984217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.032114 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.034816 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.034455 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.034893 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030298 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.032114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3034244387 8.2565989798
|
|||
|
2 0.5867717936 15.9668727188
|
|||
|
3 0.7978627495 21.7109498224
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.940011872056743
|
|||
|
@@ 3 2 -459.656664517161119
|
|||
|
@@ 3 3 -459.445573561282913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1737 % / 0.5102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0504
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.973655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027514 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017270 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.017642 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023804 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2989 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018628 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016822 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.023869 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020441 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1355 % / 0.4206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.979062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015392 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.015300 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.016917 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014915
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.866
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8569363023 23.3184229651
|
|||
|
2 0.8577607554 23.3408574756
|
|||
|
3 0.9199366339 25.0327491950
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.386500008452913
|
|||
|
@@ 4 2 -459.385675555338423
|
|||
|
@@ 4 3 -459.323499676804488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701789 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.029025 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.029025 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.029025 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198524
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701737 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029023 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1859
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.701569 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.701569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.030706 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.030706 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.030706 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.030706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198524
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024252
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8185703876 22.2744333204
|
|||
|
2 0.8598437043 23.3975373986
|
|||
|
3 0.8823621386 24.0102951661
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.424865923127072
|
|||
|
@@ 4 2 -459.383592606429431
|
|||
|
@@ 4 3 -459.361074172131225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0918 % / 0.2846 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.704363 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.704363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013566 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0871 % / 0.3494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.1037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.705444 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.705444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009974 |
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003013 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010147 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004590 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003013 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004590 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.003174 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003904 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002666 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010147 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003904 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.002666 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006518 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008202 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008617 |
|
|||
|
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005011 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005940 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008617 |
|
|||
|
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.003689 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003178 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.003689 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005633 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006056 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005690 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.003087 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003087 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005940 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008617 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.003689 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003087 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006518 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005633 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008202 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006056 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005690 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008617 |
|
|||
|
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.003689 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.003087 |
|
|||
|
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005011 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003178 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.003814 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005354 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005584 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006130 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011205 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008548 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007127 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003351 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.003814 |
|
|||
|
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.002982 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.003814 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008901 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007127 |
|
|||
|
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.002875 |
|
|||
|
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004238 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007809 |
|
|||
|
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004571 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003426 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004623 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004238 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002888 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003576 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005354 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005354 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.006515 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003351 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.006688 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007809 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003576 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005584 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005584 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.003814 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005354 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005584 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011205 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006130 |
|
|||
|
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.002982 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.003634 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004571 |
|
|||
|
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003973 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.003741 |
|
|||
|
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003209 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008666 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004066 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003223 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004351 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005940 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008666 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010715 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002659 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.002845 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004179 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004363 |
|
|||
|
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004066 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003068 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005365 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.003734 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.004606 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005585 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | 0.003014 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.003241 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008666 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004066 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003184 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004729 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.003966 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003184 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004729 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003223 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004351 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005940 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008666 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003068 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.002845 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004179 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004363 |
|
|||
|
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004066 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010715 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.003966 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005585 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.003241 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005365 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.003734 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.004606 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002659 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | -0.003014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199563
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0786 % / 0.2621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.1048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.701982 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.701982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014581 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011673
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.2434363107445279
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.2552890431926471
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.2580583149189124
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.2581800624563471
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.2581876273062562
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.2581830605043365
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.2581836235925721
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.2581836826515769
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.2581836502161536
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.2581836564023092
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.258183656402
|
|||
|
Final 2-norm of the CC vector function: 2.53408085D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
|
|||
|
Total RSTAR energy: -460.2434363107
|
|||
|
|
|||
|
Total CCSD energy: -460.2581836564
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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 0.5078665759 13.8197525253
|
|||
|
2 0.7939756991 21.6051778013
|
|||
|
3 0.8118025396 22.0902708090
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.750317080462082
|
|||
|
@@ 1 2 -459.464207957312340
|
|||
|
@@ 1 3 -459.446381116755219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0176
|
|||
|
|
|||
|
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 | 33 | | 0.970302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.054736 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.070286 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066015 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044584 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.6204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.3796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.373162 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.785277 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.223197 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.223197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.115838 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.098296 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.085683 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.098296 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.085683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.7113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.2887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8672
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.688526 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.484060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.109713 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.113959 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.174532 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.150949 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.174532 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.150949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9165
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.094422
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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 0.4179884953 11.3740455417
|
|||
|
2 0.6936244618 18.8744817270
|
|||
|
3 0.7475172151 20.3409781443
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.840195161076338
|
|||
|
@@ 1 2 -459.564559194619051
|
|||
|
@@ 1 3 -459.510666441279454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1446 % / 0.6086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4785
|
|||
|
|
|||
|
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 | 33 | | 0.954229 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.235280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.019750 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026510 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021225 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2219 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1311 % / 0.6469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2926
|
|||
|
|
|||
|
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 | 33 | | -0.233423 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.945988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.024015 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022439 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018095 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021954 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199220
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1035 % / 0.7156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.471860 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.584916 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.584916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.026381 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022756 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022756 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.021796 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.021796 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.021796 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.021796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018101
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.3241216496 8.8197987377
|
|||
|
2 0.6126449993 16.6709184616
|
|||
|
3 0.8164506730 22.2167529524
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.934062006813292
|
|||
|
@@ 2 2 -459.645538657053123
|
|||
|
@@ 2 3 -459.441732983370059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.967656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085591 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040363 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.047600 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.063384 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039385 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.965230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052190 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064732 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.059519 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9349 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.968208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.097811 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.052786 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.048923 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.049249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045012
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.3010241975 8.1912850955
|
|||
|
2 0.5827830787 15.8583342651
|
|||
|
3 0.7890654790 21.4715639168
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.957159458869967
|
|||
|
@@ 2 2 -459.675400577719131
|
|||
|
@@ 2 3 -459.469118177368898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1601 % / 0.7881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.971819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037589 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019701 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027670 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.019570 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | 0.019570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0224 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1688 % / 0.8088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.971788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.022477 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022043 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.028540 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026052 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.020268 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.020268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1372 % / 1.2829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.975661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.062906 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.030977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198575
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.3241216496 8.8197987377
|
|||
|
2 0.6126449993 16.6709184616
|
|||
|
3 0.8164506730 22.2167529524
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.934062006813292
|
|||
|
@@ 3 2 -459.645538657053123
|
|||
|
@@ 3 3 -459.441732983370059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.967656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039385 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.063384 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085591 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040363 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.047600 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.965230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052190 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064732 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.059519 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9349 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.968208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.097811 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.052786 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.048923 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.049249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045012
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.3010241975 8.1912850955
|
|||
|
2 0.5827830787 15.8583342651
|
|||
|
3 0.7890654790 21.4715639168
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.957159458869967
|
|||
|
@@ 3 2 -459.675400577719131
|
|||
|
@@ 3 3 -459.469118177368898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1601 % / 0.7881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.971819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | 0.019570 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037589 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019701 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027670 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | 0.019570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0224 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1688 % / 0.8088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.971788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.020268 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.022477 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022043 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.028540 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026052 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.020268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1372 % / 1.2829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.975661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.062906 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198575
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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 0.8489070373 23.0999355494
|
|||
|
2 0.8492907740 23.1103775568
|
|||
|
3 0.8885273844 24.1780600383
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.409276619142531
|
|||
|
@@ 4 2 -459.408892882421640
|
|||
|
@@ 4 3 -459.369656271992142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.673639 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.673639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.214029 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.086843 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.086843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.696150 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.696150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036411 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036411 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036411 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.8771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.1229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.217928 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.178374 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.217928 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.178374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.805537 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.255461 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.255461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183437
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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 0.8138903175 22.1470821341
|
|||
|
2 0.8268743029 22.5003943493
|
|||
|
3 0.8559765230 23.2923060416
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.444293338906448
|
|||
|
@@ 4 2 -459.431309353512518
|
|||
|
@@ 4 3 -459.402207133420461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3330 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0999 % / 0.5672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703552 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017447 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017447 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017132 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3505 % / 49.5883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.493097 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.493097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.611196 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.204566 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.204566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.141508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2342 % / 3.9534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.690561 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.690561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.163829 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.042832 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.042832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040928
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.2581836564023092
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.2605228008903282
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.2606804032416221
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.2607231880784866
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.2607232496570759
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.2607221043522259
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.2607219078859657
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.2607218363409061
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.2607218409561369
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.260721840956
|
|||
|
Final 2-norm of the CC vector function: 2.36082516D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
|
|||
|
Total RSTAR energy: -460.2581836564
|
|||
|
|
|||
|
Total CC3 energy: -460.2607218410
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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= 0.811803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5058383970 13.7645629676
|
|||
|
2 0.7769338758 21.1414462011
|
|||
|
3 0.7985216338 21.7288789780
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.754883444005600
|
|||
|
@@ 1 2 -459.483787965120712
|
|||
|
@@ 1 3 -459.462200207130650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6920
|
|||
|
|
|||
|
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 | 33 | | 0.967524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057918 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080583 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069640 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046870 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.6461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.3539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1909
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.621426 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.318050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174718 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.294435 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214355 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.294435 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7289 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0130 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.210583 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.882348 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.201416 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.201416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.081984 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113246 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.075600 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113246 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.075600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059957
|
|||
|
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= 0.798522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505852 13.764934
|
|||
|
2 0.777113 21.146324
|
|||
|
3 0.798567 21.730103
|
|||
|
|
|||
|
Converged root to diff. -0.000045 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.462155217039481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6936
|
|||
|
|
|||
|
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 | 33 | | 0.967540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057901 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080533 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069628 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046861 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.8492 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.1508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.621336 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.320760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174643 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.293298 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.213851 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.293298 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.213851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.213047 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.881531 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.201041 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.201041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.082268 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113895 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.076231 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113894 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.076231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190732
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060176
|
|||
|
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= 0.777113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505874 13.765526
|
|||
|
2 0.777394 21.153971
|
|||
|
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= 0.777394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505874 13.765522
|
|||
|
2 0.777392 21.153907
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.483330025779139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6961
|
|||
|
|
|||
|
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 | 33 | | 0.967565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057876 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080448 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069603 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046843 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.1753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.8247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.621176 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.325067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174591 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.291458 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.212999 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.291458 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.212999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.127788
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.505874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.506129 13.772482
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.506129
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.506129 13.772479
|
|||
|
|
|||
|
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 -459.754592548736014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7142 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7258
|
|||
|
|
|||
|
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 | 33 | | 0.967845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057590 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.079345 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069334 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046651 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041404
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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= 0.747517
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4173194393 11.3558396010
|
|||
|
2 0.6923839402 18.8407254171
|
|||
|
3 0.7456699895 20.2907125783
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.843402401657727
|
|||
|
@@ 1 2 -459.568337900775020
|
|||
|
@@ 1 3 -459.515051851447822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1552 % / 0.6691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9683
|
|||
|
|
|||
|
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 | 33 | | 0.954096 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.234454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1456 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1440 % / 0.7104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7719
|
|||
|
|
|||
|
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 | 33 | | -0.231761 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.945094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1140 % / 0.8625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.473739 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.583450 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.583450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030509 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019763
|
|||
|
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= 0.745670
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417319 11.355840
|
|||
|
2 0.692384 18.840736
|
|||
|
3 0.745670 20.290722
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.515051522696183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1552 % / 0.6691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9683
|
|||
|
|
|||
|
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 | 33 | | 0.954097 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.234453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1456 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1440 % / 0.7104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7719
|
|||
|
|
|||
|
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 | 33 | | -0.231760 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.945094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1140 % / 0.8625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.473740 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.583450 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.583450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030508 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019763
|
|||
|
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= 0.692384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417346 11.356572
|
|||
|
2 0.692421 18.841720
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.568301334135640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1550 % / 0.6682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9761
|
|||
|
|
|||
|
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 | 33 | | 0.954103 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.234461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021688 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028114 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022093 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199175
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1438 % / 0.7095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7798
|
|||
|
|
|||
|
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 | 33 | | -0.231785 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.945099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026087 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023429 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018817 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022671 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018474
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.417346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417483 11.360286
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.417483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417483 11.360286
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.843239008978742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1541 % / 0.6627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0194
|
|||
|
|
|||
|
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 | 33 | | 0.954111 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.234537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021487 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027968 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022022 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018075
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.816451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3219588204 8.7609451606
|
|||
|
2 0.6105576097 16.6141177006
|
|||
|
3 0.8131011743 22.1256084544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.938763020596639
|
|||
|
@@ 2 2 -459.650164231228644
|
|||
|
@@ 2 3 -459.447620666695286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.964152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099800 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.962330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068193 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.952387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056448
|
|||
|
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= 0.813101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.321961 8.761005
|
|||
|
2 0.610559 16.614156
|
|||
|
3 0.813107 22.125776
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.447614506269019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.964153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099799 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.962331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068194 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.952387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056448
|
|||
|
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= 0.610559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322136 8.765758
|
|||
|
2 0.610711 16.618290
|
|||
|
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= 0.610711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322136 8.765756
|
|||
|
2 0.610711 16.618288
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.650010977179988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5955 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.964431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.098595 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043019 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049964 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195546
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.962565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055075 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067995 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.068352 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042035
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.322136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322362 8.771913
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.322362
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322362 8.771909
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.938360094642519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6886
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.964751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.097224 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042819 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049727 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041718
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.789065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2994354680 8.1480535646
|
|||
|
2 0.5811651140 15.8143072053
|
|||
|
3 0.7844198942 21.3451511228
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.961286373000405
|
|||
|
@@ 2 2 -459.679556727000715
|
|||
|
@@ 2 3 -459.476301946762760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.970602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027098 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.964417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036851
|
|||
|
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= 0.784420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299435 8.148037
|
|||
|
2 0.581163 15.814260
|
|||
|
3 0.784425 21.345293
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.476296732760716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.970604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027097 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.964417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036850
|
|||
|
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= 0.581163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299580 8.151982
|
|||
|
2 0.581290 15.817700
|
|||
|
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= 0.581290
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299580 8.151983
|
|||
|
2 0.581290 15.817701
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.679432021923105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.8930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.970705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043427 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021051 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2018 % / 0.9284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.971002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026337 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.023972 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026226 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032205 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021262
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.299580
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299759 8.156855
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.299759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299759 8.156855
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.960962914149945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1752 % / 0.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.970822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.042802 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020952 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020571
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.816451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3219588204 8.7609451606
|
|||
|
2 0.6105576097 16.6141177006
|
|||
|
3 0.8131011743 22.1256084544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.938763020596639
|
|||
|
@@ 3 2 -459.650164231228644
|
|||
|
@@ 3 3 -459.447620666695286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.964152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099800 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.962330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068193 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.952387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056448
|
|||
|
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= 0.813101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.321961 8.761005
|
|||
|
2 0.610559 16.614156
|
|||
|
3 0.813107 22.125776
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.447614506269019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.964153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099799 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.962331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068194 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.952387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056448
|
|||
|
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= 0.610559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322136 8.765758
|
|||
|
2 0.610711 16.618290
|
|||
|
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= 0.610711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322136 8.765756
|
|||
|
2 0.610711 16.618288
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.650010977179988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5955 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.964431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067618 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.098595 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043019 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195546
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.962565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055075 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067995 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.068352 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042035
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.322136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322362 8.771913
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.322362
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.322362 8.771909
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.938360094642519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6886
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.964751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067251 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.097224 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042819 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041718
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.789065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2994354680 8.1480535646
|
|||
|
2 0.5811651140 15.8143072053
|
|||
|
3 0.7844198942 21.3451511228
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.961286373000405
|
|||
|
@@ 3 2 -459.679556727000772
|
|||
|
@@ 3 3 -459.476301946762760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.970602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027098 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.964417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036851
|
|||
|
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= 0.784420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299435 8.148037
|
|||
|
2 0.581163 15.814260
|
|||
|
3 0.784425 21.345293
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.476296732760716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.970604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027097 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.964417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036850
|
|||
|
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= 0.581163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299580 8.151982
|
|||
|
2 0.581290 15.817700
|
|||
|
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= 0.581290
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299580 8.151983
|
|||
|
2 0.581290 15.817701
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.679432021923105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.8930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.970705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043427 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021051 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2018 % / 0.9284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.971002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026337 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.023972 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026226 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032205 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021262
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.299580
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299759 8.156855
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.299759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.299759 8.156855
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.960962914149945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1752 % / 0.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.970822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.042802 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020952 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020571
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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= 0.888527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7928077992 21.5733976293
|
|||
|
2 0.8469914653 23.0478101855
|
|||
|
3 0.8516066383 23.1733954314
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.467914041734616
|
|||
|
@@ 4 2 -459.413730375631474
|
|||
|
@@ 4 3 -459.409115202624491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.5973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.4027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1932
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.124336 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.049986 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.124336 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.049986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.883839 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251262 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695428 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695428 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036985 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036985 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036985 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
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 : 23.1734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3978 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.686351 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.686351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.163099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047338
|
|||
|
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= 0.851607
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.794246 21.612522
|
|||
|
2 0.847024 23.048702
|
|||
|
3 0.851699 23.175895
|
|||
|
|
|||
|
Converged root to diff. -0.000092 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.409023340655608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.127960 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.050278 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.127960 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.050278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882254 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251978 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695437 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2658 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.685855 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.685855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.166754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047892
|
|||
|
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= 0.847024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.794420 21.617268
|
|||
|
2 0.847028 23.048801
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.413693957444821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8033 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.1967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.128225 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.050456 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.128225 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.050456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882074 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252095 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039004
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695437 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036035
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.794420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.796370 21.670321
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.796370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.796299 21.668404
|
|||
|
|
|||
|
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.464422611235818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.133595 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.051157 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.133595 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.051157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.879778 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252918 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195858
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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= 0.855977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7388241606 20.1044280976
|
|||
|
2 0.8115244403 22.0827033398
|
|||
|
3 0.8500185836 23.1301822642
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.521897680359530
|
|||
|
@@ 4 2 -459.449197400693777
|
|||
|
@@ 4 3 -459.410703257346881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.5766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5750 % / 95.8483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.116805 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.064698 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.116805 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.064698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884606 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246259 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703383 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2417 % / 0.9266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.702715 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.702715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041333 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021618
|
|||
|
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= 0.850019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.739069 20.111079
|
|||
|
2 0.811528 22.082807
|
|||
|
3 0.850025 23.130350
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.410697078781084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5752 % / 95.8301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.117167 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.064736 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.117167 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.064736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884421 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246363 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703383 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2418 % / 0.9272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.702712 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.702712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041411 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021624
|
|||
|
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= 0.811528
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740617 20.153211
|
|||
|
2 0.811553 22.083469
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.449169268732192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7177 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5774 % / 95.7049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.119488 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.065237 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.119488 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.065237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.883168 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.247180 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.247180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038563
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703383 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016991
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.740617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.743322 20.226817
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.743322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.743226 20.224204
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.517495990921248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5806 % / 95.4744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.123724 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.066034 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.123724 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.066034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.880952 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.248492 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.248492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196015
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
Total MP2 energy: -460.2430143259
|
|||
|
Total CC2 energy: -460.2434363107
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5122573 | 13.93923 | 112427.490 | 97.56 |
|
|||
|
| ^1A1 | 2 | 0.8051338 | 21.90880 | 176706.434 | 97.71 |
|
|||
|
| ^1A1 | 3 | 0.8577607 | 23.34086 | 188256.709 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4203388 | 11.43800 | 92253.701 | 99.48 |
|
|||
|
| ^3A1 | 2 | 0.6972056 | 18.97193 | 153018.941 | 99.49 |
|
|||
|
| ^3A1 | 3 | 0.7529208 | 20.48802 | 165247.017 | 99.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 |
|
|||
|
| ^1B1 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 |
|
|||
|
| ^1B1 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 |
|
|||
|
| ^3B1 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 |
|
|||
|
| ^3B1 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 |
|
|||
|
| ^1B2 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 |
|
|||
|
| ^1B2 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 |
|
|||
|
| ^3B2 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 |
|
|||
|
| ^3B2 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8569363 | 23.31842 | 188075.777 | 98.53 |
|
|||
|
| ^1A2 | 2 | 0.8577608 | 23.34086 | 188256.724 | 98.52 |
|
|||
|
| ^1A2 | 3 | 0.9199366 | 25.03275 | 201902.752 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8185704 | 22.27443 | 179655.432 | 99.62 |
|
|||
|
| ^3A2 | 2 | 0.8598437 | 23.39754 | 188713.878 | 99.56 |
|
|||
|
| ^3A2 | 3 | 0.8823621 | 24.01030 | 193656.103 | 99.66 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7311789699
|
|||
|
2 ^1A1 -459.4383025471
|
|||
|
3 ^1A1 -459.3856756251
|
|||
|
1 ^3A1 -459.8230975151
|
|||
|
2 ^3A1 -459.5462307109
|
|||
|
3 ^3A1 -459.4905154953
|
|||
|
1 ^1B1 -459.9154189616
|
|||
|
2 ^1B1 -459.6249516309
|
|||
|
3 ^1B1 -459.4166589599
|
|||
|
1 ^3B1 -459.9400118721
|
|||
|
2 ^3B1 -459.6566645172
|
|||
|
3 ^3B1 -459.4455735613
|
|||
|
1 ^1B2 -459.9154189616
|
|||
|
2 ^1B2 -459.6249516309
|
|||
|
3 ^1B2 -459.4166589599
|
|||
|
1 ^3B2 -459.9400118721
|
|||
|
2 ^3B2 -459.6566645172
|
|||
|
3 ^3B2 -459.4455735613
|
|||
|
1 ^1A2 -459.3865000085
|
|||
|
2 ^1A2 -459.3856755553
|
|||
|
3 ^1A2 -459.3234996768
|
|||
|
1 ^3A2 -459.4248659231
|
|||
|
2 ^3A2 -459.3835926064
|
|||
|
3 ^3A2 -459.3610741721
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
Total RSTAR energy: -460.2434363107
|
|||
|
Total CCSD energy: -460.2581836564
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5078666 | 13.81975 | 111463.829 | 96.18 |
|
|||
|
| ^1A1 | 2 | 0.7939757 | 21.60518 | 174257.522 | 89.62 |
|
|||
|
| ^1A1 | 3 | 0.8118025 | 22.09027 | 178170.061 | 77.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4179885 | 11.37405 | 91737.870 | 99.25 |
|
|||
|
| ^3A1 | 2 | 0.6936245 | 18.87448 | 152232.972 | 99.22 |
|
|||
|
| ^3A1 | 3 | 0.7475172 | 20.34098 | 164061.064 | 99.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 |
|
|||
|
| ^1B1 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 |
|
|||
|
| ^1B1 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 |
|
|||
|
| ^3B1 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 |
|
|||
|
| ^3B1 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 |
|
|||
|
| ^1B2 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 |
|
|||
|
| ^1B2 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 |
|
|||
|
| ^3B2 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 |
|
|||
|
| ^3B2 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8489070 | 23.09994 | 186313.557 | 90.80 |
|
|||
|
| ^1A2 | 2 | 0.8492908 | 23.11038 | 186397.778 | 96.95 |
|
|||
|
| ^1A2 | 3 | 0.8885274 | 24.17806 | 195009.218 | 15.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8138903 | 22.14708 | 178628.276 | 99.33 |
|
|||
|
| ^3A2 | 2 | 0.8268743 | 22.50039 | 181477.931 | 50.06 |
|
|||
|
| ^3A2 | 3 | 0.8559765 | 23.29231 | 187865.130 | 95.81 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7503170805
|
|||
|
2 ^1A1 -459.4642079573
|
|||
|
3 ^1A1 -459.4463811168
|
|||
|
1 ^3A1 -459.8401951611
|
|||
|
2 ^3A1 -459.5645591946
|
|||
|
3 ^3A1 -459.5106664413
|
|||
|
1 ^1B1 -459.9340620068
|
|||
|
2 ^1B1 -459.6455386571
|
|||
|
3 ^1B1 -459.4417329834
|
|||
|
1 ^3B1 -459.9571594589
|
|||
|
2 ^3B1 -459.6754005777
|
|||
|
3 ^3B1 -459.4691181774
|
|||
|
1 ^1B2 -459.9340620068
|
|||
|
2 ^1B2 -459.6455386571
|
|||
|
3 ^1B2 -459.4417329834
|
|||
|
1 ^3B2 -459.9571594589
|
|||
|
2 ^3B2 -459.6754005777
|
|||
|
3 ^3B2 -459.4691181774
|
|||
|
1 ^1A2 -459.4092766191
|
|||
|
2 ^1A2 -459.4088928824
|
|||
|
3 ^1A2 -459.3696562720
|
|||
|
1 ^3A2 -459.4442933389
|
|||
|
2 ^3A2 -459.4313093535
|
|||
|
3 ^3A2 -459.4022071334
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0870581481
|
|||
|
Total RSTAR energy: -460.2581836564
|
|||
|
Total CC3 energy: -460.2607218410
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5061293 | 13.77248 | 111082.539 | 95.71 |
|
|||
|
| ^1A1 | 2 | 0.7773918 | 21.15391 | 170617.780 | 59.18 |
|
|||
|
| ^1A1 | 3 | 0.7985666 | 21.73010 | 175265.114 | 90.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4174828 | 11.36029 | 91626.890 | 99.18 |
|
|||
|
| ^3A1 | 2 | 0.6924205 | 18.84172 | 151968.734 | 99.15 |
|
|||
|
| ^3A1 | 3 | 0.7456703 | 20.29072 | 163655.717 | 99.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 |
|
|||
|
| ^1B1 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 |
|
|||
|
| ^1B1 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 |
|
|||
|
| ^3B1 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 |
|
|||
|
| ^3B1 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 |
|
|||
|
| ^1B2 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 |
|
|||
|
| ^1B2 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 |
|
|||
|
| ^3B2 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 |
|
|||
|
| ^3B2 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7962992 | 21.66840 | 174767.478 | 4.10 |
|
|||
|
| ^1A2 | 2 | 0.8470279 | 23.04880 | 185901.131 | 96.75 |
|
|||
|
| ^1A2 | 3 | 0.8516985 | 23.17590 | 186926.213 | 94.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.7432259 | 20.22420 | 163119.218 | 3.95 |
|
|||
|
| ^3A2 | 2 | 0.8115526 | 22.08347 | 178115.200 | 99.28 |
|
|||
|
| ^3A2 | 3 | 0.8500248 | 23.13035 | 186558.870 | 98.83 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7545925487
|
|||
|
2 ^1A1 -459.4833300258
|
|||
|
3 ^1A1 -459.4621552170
|
|||
|
1 ^3A1 -459.8432390090
|
|||
|
2 ^3A1 -459.5683013341
|
|||
|
3 ^3A1 -459.5150515227
|
|||
|
1 ^1B1 -459.9383600946
|
|||
|
2 ^1B1 -459.6500109772
|
|||
|
3 ^1B1 -459.4476145063
|
|||
|
1 ^3B1 -459.9609629141
|
|||
|
2 ^3B1 -459.6794320219
|
|||
|
3 ^3B1 -459.4762967328
|
|||
|
1 ^1B2 -459.9383600946
|
|||
|
2 ^1B2 -459.6500109772
|
|||
|
3 ^1B2 -459.4476145063
|
|||
|
1 ^3B2 -459.9609629141
|
|||
|
2 ^3B2 -459.6794320219
|
|||
|
3 ^3B2 -459.4762967328
|
|||
|
1 ^1A2 -459.4644226112
|
|||
|
2 ^1A2 -459.4136939574
|
|||
|
3 ^1A2 -459.4090233407
|
|||
|
1 ^3A2 -459.5174959909
|
|||
|
2 ^3A2 -459.4491692687
|
|||
|
3 ^3A2 -459.4106970788
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 394.738 119.229
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:18:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 6 minutes 35 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 59 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:18:56 2020
|
|||
|
Host name : nazare094.cluster
|