8440 lines
354 KiB
Plaintext
8440 lines
354 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:24:12 2019
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Host name : nazare064.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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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-pVTZ
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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=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.700
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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: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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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-pVTZ"
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SYMADD: Requested addition of symmetry
|
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
|
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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|
3 : 0.00000000 0.00000000 -0.33913075 Isotope 1
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1 : 0.00000000 0.00000000 2.36086925 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)
|
|||
|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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|
Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
|
|
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|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
|
|
|||
|
| 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
|
|||
|
-----+--------------------
|
|||
|
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
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
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|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
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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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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
|||
|
Basis set used is "cc-pVTZ" 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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|
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
|||
|
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 65 50
|
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|
----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3391307518
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.798967 0.000000 1.000000 0.000000
|
|||
|
IC 1.798967 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 280927.40 MHz ( 9.370730 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.111111111111 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
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 1.34347699 3.41477769 11.39047229
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.29 seconds
|
|||
|
Total CPU time used in HERMIT: 0.32 seconds
|
|||
|
Total wall time used in HERMIT: 0.07 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: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.488072 -0.581097 -0.167384 -0.067446
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
|||
|
Host name : nazare064.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 4
|
|||
|
@ 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 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.10 seconds
|
|||
|
WALL time used in FORMSUP is 0.01 seconds
|
|||
|
@ 1 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.957764
|
|||
|
@ MULPOP Li 0.63; H -0.63;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.985073
|
|||
|
@ MULPOP Li 0.42; H -0.42;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989619
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989976
|
|||
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989945
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989947
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989949
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989950
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.982040406436 3.59D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118
|
|||
|
0.19705102 0.23116518 0.28587835 0.38847119 0.44009354
|
|||
|
0.59855598 0.72686335 0.78177556 0.83797952 0.93600470
|
|||
|
1.15442446 1.33607763 1.71105221 2.79716758 3.71924266
|
|||
|
3.95825383 4.65124945
|
|||
|
|
|||
|
2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
|
|||
|
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
|
|||
|
4.45659424
|
|||
|
|
|||
|
3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
|
|||
|
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
|
|||
|
4.45659424
|
|||
|
|
|||
|
4 A2 0.23116518 0.72686335 0.78177556 3.71924266
|
|||
|
|
|||
|
E(LUMO) : 0.00189421 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.31005568 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.31194989 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.192 0.024
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.982040406436
|
|||
|
@ Nuclear repulsion: 1.111111111111
|
|||
|
@ Electronic energy: -9.093151517548
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000359412
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
|||
|
Host name : nazare064.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000
|
|||
|
2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000
|
|||
|
3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000
|
|||
|
4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000
|
|||
|
5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000
|
|||
|
6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000
|
|||
|
7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000
|
|||
|
8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211
|
|||
|
9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211
|
|||
|
10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000
|
|||
|
11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817
|
|||
|
12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817
|
|||
|
13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000
|
|||
|
14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234
|
|||
|
15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234
|
|||
|
16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000
|
|||
|
17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000
|
|||
|
18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000
|
|||
|
19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000
|
|||
|
21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000
|
|||
|
24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000
|
|||
|
2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000
|
|||
|
3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000
|
|||
|
4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000
|
|||
|
5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000
|
|||
|
6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000
|
|||
|
7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000
|
|||
|
8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114
|
|||
|
9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114
|
|||
|
10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000
|
|||
|
11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940
|
|||
|
12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940
|
|||
|
13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000
|
|||
|
14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747
|
|||
|
15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747
|
|||
|
16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000
|
|||
|
17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000
|
|||
|
18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000
|
|||
|
19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000
|
|||
|
20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000
|
|||
|
21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000
|
|||
|
22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034
|
|||
|
23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034
|
|||
|
24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
|
|||
|
2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
|
|||
|
3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
|
|||
|
4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
|
|||
|
5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
|
|||
|
6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
|
|||
|
7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
|
|||
|
8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
|
|||
|
9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
|
|||
|
10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
|
|||
|
11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.8258 -1.7058 1.0597
|
|||
|
2 Li :px 1.5701 1.0221 -0.5793
|
|||
|
3 Li :px 2.6570 0.6260 -0.3976
|
|||
|
4 Li :dxz 0.0585 -1.0657 0.3429
|
|||
|
5 Li :dxz 0.0049 0.0523 -0.1955
|
|||
|
6 Li :fxxx 0.4289 0.0773 -0.0377
|
|||
|
7 Li :fxyy 0.4289 0.0773 -0.0377
|
|||
|
8 Li :fxzz 0.4598 -0.6198 0.0492
|
|||
|
9 H :px 0.0077 -0.1379 -0.3882
|
|||
|
10 H :px -0.0947 1.9107 -0.0006
|
|||
|
11 H :dxz 0.0055 -0.0074 0.9788
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
|
|||
|
2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
|
|||
|
3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
|
|||
|
4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
|
|||
|
5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
|
|||
|
6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
|
|||
|
7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
|
|||
|
8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
|
|||
|
9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
|
|||
|
10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
|
|||
|
11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.8258 -1.7058 1.0597
|
|||
|
2 Li :py 1.5701 1.0221 -0.5793
|
|||
|
3 Li :py 2.6570 0.6260 -0.3976
|
|||
|
4 Li :dyz 0.0585 -1.0657 0.3429
|
|||
|
5 Li :dyz 0.0049 0.0523 -0.1955
|
|||
|
6 Li :fxxy 0.4289 0.0773 -0.0377
|
|||
|
7 Li :fyyy 0.4289 0.0773 -0.0377
|
|||
|
8 Li :fyzz 0.4598 -0.6198 0.0492
|
|||
|
9 H :py 0.0077 -0.1379 -0.3882
|
|||
|
10 H :py -0.0947 1.9107 -0.0006
|
|||
|
11 H :dyz 0.0055 -0.0074 0.9788
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230
|
|||
|
2 Li :dxy 1.1634 0.7880 0.4530 0.0320
|
|||
|
3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803
|
|||
|
4 H :dxy 0.0023 -0.0069 0.0125 1.0237
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.26 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
|||
|
Host name : nazare064.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 : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0253127420529005
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0253096955862357
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0254355156289776
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0254389986536374
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0254360884399034
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0254369024926397
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0254369449171801
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0254369188620789
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0254369211199545
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.025436921120
|
|||
|
Final 2-norm of the CC vector function: 3.39300338D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total MP2 energy: -8.0253127421
|
|||
|
|
|||
|
Total CC2 energy: -8.0254369211
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1484225575 4.0387832369
|
|||
|
2 0.2448246024 6.6620163207
|
|||
|
3 0.2646360468 7.2011131449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.877014363644616
|
|||
|
@@ 1 2 -7.780612318694411
|
|||
|
@@ 1 3 -7.760800874333515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.903260 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.203871 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.296186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.083692 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.104025 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.075991 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.055037 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.067066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4422 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.883430 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.409558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055187 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092395 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.063128 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.054798 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.065896 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8690 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.366595 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.348407 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.820413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042530 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.090054 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082179 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069139 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.057908 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.065623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040650
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1302219855 3.5435204805
|
|||
|
2 0.2203375325 5.9956892537
|
|||
|
3 0.2629366959 7.1548714538
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.895214935603549
|
|||
|
@@ 1 2 -7.805099388584852
|
|||
|
@@ 1 3 -7.762500225266807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0058 % / 0.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.858791 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.357270 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.227697 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.224175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028233 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030334 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023730 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 0.6734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1237
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.277937 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.789082 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.441504 |
|
|||
|
| 1 1 | 6 2 | 28 | | 0.221506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045985 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017056 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.018259 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.020360 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.023084 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0041 % / 1.0224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.404199 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.281189 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.816455 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.234609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043729 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029896 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.026135 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.020481 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042405 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033254 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025703 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198971
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020264
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1846972548 5.0258679634
|
|||
|
2 0.2700056737 7.3472281247
|
|||
|
3 0.3486410980 9.4870068692
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.840739666299656
|
|||
|
@@ 2 2 -7.755431247464789
|
|||
|
@@ 2 3 -7.676795823114658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4516 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.828675 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.491181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6547 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.510918 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.808082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.966996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 |
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196156
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039023
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1666136055 4.5337868333
|
|||
|
2 0.2620477570 7.1306821973
|
|||
|
3 0.3262266231 8.8770779816
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.858823315641726
|
|||
|
@@ 2 2 -7.763389164113723
|
|||
|
@@ 2 3 -7.699210297987854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0042 % / 0.5702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.751863 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.568494 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.278318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 0.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.642194 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.695202 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.220505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199008
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 0.7368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | -0.349962 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.917971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017211
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1846972548 5.0258679634
|
|||
|
2 0.2700056737 7.3472281247
|
|||
|
3 0.3486410980 9.4870068692
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.840739666299656
|
|||
|
@@ 3 2 -7.755431247464791
|
|||
|
@@ 3 3 -7.676795823114658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4516 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.828675 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.491181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6547 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.510918 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.808082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.966996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 |
|
|||
|
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196156
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039023
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1666136055 4.5337868333
|
|||
|
2 0.2620477570 7.1306821973
|
|||
|
3 0.3262266231 8.8770779816
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.858823315641726
|
|||
|
@@ 3 2 -7.763389164113724
|
|||
|
@@ 3 3 -7.699210297987854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0042 % / 0.5702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.751863 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.568494 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.278318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 0.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.642194 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.695202 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.220505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199008
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 0.7368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | -0.349962 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.917971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017211
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.262
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.263
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3436118976 9.3501553645
|
|||
|
2 0.6911371512 18.8067985642
|
|||
|
3 0.7762828639 21.1237312652
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.681825023527189
|
|||
|
@@ 4 2 -7.334299769877052
|
|||
|
@@ 4 3 -7.249154057220428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5246 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.974188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.086366 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.095296 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.088635 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.062484 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.073816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.025175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005121
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.5633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.4367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.366804 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.341215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.600680 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.600665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101120
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172553
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
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 0.3442127875 9.3665064119
|
|||
|
2 0.6909024691 18.8004125373
|
|||
|
3 0.7788869482 21.1945920046
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.681224133574709
|
|||
|
@@ 4 2 -7.334534452055032
|
|||
|
@@ 4 3 -7.246549972883261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2086 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 0.7880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.991935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.036567 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043191 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.035894 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.030725 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199207
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 75.4956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.346913 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.351909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.613636 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.613630 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9986
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173777
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0254369211199545
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0328623161843957
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0358673621126879
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0358988861031495
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0359022820252282
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0359141697948591
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0359187541584891
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0359195114728852
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0359195510618679
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0359194588141918
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0359194138012953
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0359194038928319
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.035919403893
|
|||
|
Final 2-norm of the CC vector function: 7.31262938D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total RSTAR energy: -8.0254369211
|
|||
|
|
|||
|
Total CCSD energy: -8.0359194039
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
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 0.1400970017 3.8122333408
|
|||
|
2 0.2372698232 6.4564403209
|
|||
|
3 0.2591096658 7.0507326692
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.895822402159238
|
|||
|
@@ 1 2 -7.798649580679012
|
|||
|
@@ 1 3 -7.776809738069491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2368
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.875285 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.210254 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.292753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.098183 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.139993 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.119927 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.094937 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191088
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.853303 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.416936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079276 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117103 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069545 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090449 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110325 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1289 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8711 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.374924 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.351795 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.791404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095401 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104290 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.056909 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097269 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.086786 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.110480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191968
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056111
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
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 0.1271306653 3.4594013779
|
|||
|
2 0.2172124584 5.9106516594
|
|||
|
3 0.2574748999 7.0062484250
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.908788738610705
|
|||
|
@@ 1 2 -7.818706945539722
|
|||
|
@@ 1 3 -7.778444504015846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0080 % / 1.2503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.864670 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.335694 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.244915 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.209617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038835 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042644 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039431 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198738
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0026 % / 1.5140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.225160 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.801824 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.444817 |
|
|||
|
| 1 1 | 6 2 | 28 | | 0.217038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058447 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024878 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034326 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033115 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046640 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 2.0850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.408859 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.301547 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.805311 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.218643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047393 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041097 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034757 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029032 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031393 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054493 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048831 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.042850 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197899
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028914
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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 0.1765939422 4.8053656093
|
|||
|
2 0.2637459502 7.1768923848
|
|||
|
3 0.3398368153 9.2474301510
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.859325461732060
|
|||
|
@@ 2 2 -7.772173453688053
|
|||
|
@@ 2 3 -7.696082588550819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.797350 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.493247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.521586 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.775346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.938957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191190
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058706
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.1613423326 4.3903482016
|
|||
|
2 0.2570464500 6.9945897115
|
|||
|
3 0.3202017771 8.7131335822
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.874577071296669
|
|||
|
@@ 2 2 -7.778872953866705
|
|||
|
@@ 2 3 -7.715717626762494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.6362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.751286 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.566891 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.266216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198351
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 2.0180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.633372 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.699766 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.205200 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.202159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.8584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | -0.320837 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027297
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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 0.1765939422 4.8053656093
|
|||
|
2 0.2637459502 7.1768923848
|
|||
|
3 0.3398368153 9.2474301510
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.859325461732059
|
|||
|
@@ 3 2 -7.772173453688054
|
|||
|
@@ 3 3 -7.696082588550818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.797350 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.493247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.521586 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.775346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.938957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191190
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058706
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.1613423326 4.3903482016
|
|||
|
2 0.2570464500 6.9945897115
|
|||
|
3 0.3202017771 8.7131335822
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.874577071296668
|
|||
|
@@ 3 2 -7.778872953866706
|
|||
|
@@ 3 3 -7.715717626762494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.6362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.751286 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.566891 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.266216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198351
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 2.0180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.633372 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.699766 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.205200 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.202159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.8584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | -0.320837 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027297
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.3360963868 9.1456479115
|
|||
|
2 0.5836589748 15.8821686107
|
|||
|
3 0.7047649036 19.1776285705
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.699823017139168
|
|||
|
@@ 4 2 -7.452260429097546
|
|||
|
@@ 4 3 -7.331154500256705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.951202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.106949 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.128320 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116588 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104290 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.038285 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.123788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.366817 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372260 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.273407 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372259 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.322753 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249568 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.273406 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8982
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.1115 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.8885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2321
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.076399 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.210203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.509395 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.483733 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280832 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8374
|
|||
|
|
|||
|
Printed all single excitations greater than 0.045217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194821
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
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 0.3359256146 9.1410009643
|
|||
|
2 0.5758798832 15.6704887608
|
|||
|
3 0.6879303266 18.7195364267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.699993789312944
|
|||
|
@@ 4 2 -7.460039520683961
|
|||
|
@@ 4 3 -7.347989077296468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.0952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054311 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065471 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.058554 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053416 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.066898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197890
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0090 % / 99.9910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.368988 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377108 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.284784 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377108 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.337035 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266419 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.284784 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9156
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6860 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0053 % / 99.3087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018629 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.057927 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.056173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.515618 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.348031 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.254494 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.515618 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.348031 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.254494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199313
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0359194038928319
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0359934526620656
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0360070946705306
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0360121945383529
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0360134239719461
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0360133663376860
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0360132568509783
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0360132700607299
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -8.0360132841733964
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -8.0360132857508209
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.036013285751
|
|||
|
Final 2-norm of the CC vector function: 1.18216023D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total RSTAR energy: -8.0359194039
|
|||
|
|
|||
|
Total CC3 energy: -8.0360132858
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
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= 0.259110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1398483176 3.8054663010
|
|||
|
2 0.2372507776 6.4559220625
|
|||
|
3 0.2590178976 7.0482355283
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.896164968163740
|
|||
|
@@ 1 2 -7.798762508184192
|
|||
|
@@ 1 3 -7.776995388172763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.874157 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.210680 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.293044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.852851 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.416992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.375994 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.350517 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.790781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056484
|
|||
|
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= 0.259018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139848 3.805466
|
|||
|
2 0.237251 6.455922
|
|||
|
3 0.259018 7.048236
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.776995385797149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.874157 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.210680 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.293044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.852851 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.416992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.375994 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.350517 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.790781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056484
|
|||
|
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= 0.237251
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139849 3.805496
|
|||
|
2 0.237251 6.455925
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.798762391532084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.874157 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.210679 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.293044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.852851 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.416991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056491
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139854 3.805623
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.896159208157197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.874157 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.210679 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.293044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059552
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
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= 0.257475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1271126922 3.4589123047
|
|||
|
2 0.2172362582 5.9112992863
|
|||
|
3 0.2574224225 7.0048204420
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.908900593578386
|
|||
|
@@ 1 2 -7.818777027546018
|
|||
|
@@ 1 3 -7.778590863285664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.864588 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.335358 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.245541 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.209288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.224026 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.801877 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.444987 |
|
|||
|
| 1 1 | 6 2 | 28 | | 0.217039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 2.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.409324 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.302113 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.804942 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.217620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029114
|
|||
|
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= 0.257422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127113 3.458912
|
|||
|
2 0.217236 5.911299
|
|||
|
3 0.257422 7.004820
|
|||
|
|
|||
|
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 -7.778590864535466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.864588 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.335358 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.245541 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.209288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.224025 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.801877 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.444987 |
|
|||
|
| 1 1 | 6 2 | 28 | | 0.217039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 2.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.409324 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.302113 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.804942 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.217620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029114
|
|||
|
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= 0.217236
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127112 3.458887
|
|||
|
2 0.217235 5.911278
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.818777816759400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.864588 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.335356 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.245542 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.209288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0104
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.224023 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.801878 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.444987 |
|
|||
|
| 1 1 | 6 2 | 28 | | 0.217039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024775
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.127112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127110 3.458833
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.908903510126082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 1.2687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.864588 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.335356 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.245542 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.209288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022602
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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= 0.339837
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1764721293 4.8020509125
|
|||
|
2 0.2636658785 7.1747135240
|
|||
|
3 0.3398076915 9.2466376514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.859541156460998
|
|||
|
@@ 2 2 -7.772347407212704
|
|||
|
@@ 2 3 -7.696205594231269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.796323 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.493686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2787
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.522317 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.774190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.938542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059005
|
|||
|
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= 0.339808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176472 4.802051
|
|||
|
2 0.263666 7.174714
|
|||
|
3 0.339808 9.246638
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.696205593728008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.796323 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.493686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2787
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.522317 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.774190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.938542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059005
|
|||
|
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= 0.263666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176475 4.802125
|
|||
|
2 0.263668 7.174769
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.772345366727071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.796331 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.493673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.522304 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.774198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.176475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176478 4.802207
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.859535414364337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.796331 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.493673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.320202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1612952664 4.3890674653
|
|||
|
2 0.2570125784 6.9936680185
|
|||
|
3 0.3201821656 8.7125999264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.874718019348241
|
|||
|
@@ 2 2 -7.779000707320229
|
|||
|
@@ 2 3 -7.715831120109875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.750921 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.567160 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.266050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.633647 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.699436 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204694 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.202369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | -0.320092 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027481
|
|||
|
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= 0.320182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161295 4.389067
|
|||
|
2 0.257013 6.993668
|
|||
|
3 0.320182 8.712600
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.715831120568478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.750921 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.567160 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.266050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.633647 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.699436 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204694 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.202369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | -0.320092 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027481
|
|||
|
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= 0.257013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161294 4.389042
|
|||
|
2 0.257011 6.993633
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.779001977689790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.750924 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.567156 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.266048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | -0.633642 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.699440 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204695 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.202370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.161294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161293 4.389006
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.874720269215191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.750924 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.567156 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.266048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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= 0.339837
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1764721293 4.8020509125
|
|||
|
2 0.2636658785 7.1747135240
|
|||
|
3 0.3398076915 9.2466376514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.859541156460998
|
|||
|
@@ 3 2 -7.772347407212703
|
|||
|
@@ 3 3 -7.696205594231270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.796323 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.493686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2787
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.522317 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.774190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.938542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059005
|
|||
|
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= 0.339808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176472 4.802051
|
|||
|
2 0.263666 7.174714
|
|||
|
3 0.339808 9.246638
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.696205593728009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.796323 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.493686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2787
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.522317 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.774190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.938542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059005
|
|||
|
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= 0.263666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176475 4.802125
|
|||
|
2 0.263668 7.174769
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.772345366727070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.796331 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.493673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.522304 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.774198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058347
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.176475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176478 4.802207
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.859535414364336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.796331 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.493673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060834
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.320202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1612952664 4.3890674653
|
|||
|
2 0.2570125784 6.9936680185
|
|||
|
3 0.3201821656 8.7125999264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.874718019348241
|
|||
|
@@ 3 2 -7.779000707320229
|
|||
|
@@ 3 3 -7.715831120109875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.750921 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.567160 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.266050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.633647 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.699436 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204694 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.202369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | -0.320092 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027481
|
|||
|
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= 0.320182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161295 4.389067
|
|||
|
2 0.257013 6.993668
|
|||
|
3 0.320182 8.712600
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.715831120568478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.750921 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.567160 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.266050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.633647 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.699436 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204694 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.202369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 1.8833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | -0.320092 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027481
|
|||
|
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= 0.257013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161294 4.389042
|
|||
|
2 0.257011 6.993633
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.779001977689788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.750924 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.567156 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.266048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | -0.633642 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.699440 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204695 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.202370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.161294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161293 4.389006
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.874720269215191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.750924 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.567156 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.266048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025804
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.704765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3360432221 9.1442012280
|
|||
|
2 0.5798475032 15.7784531920
|
|||
|
3 0.7011343337 19.0788357375
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.699970063642176
|
|||
|
@@ 4 2 -7.456165782577655
|
|||
|
@@ 4 3 -7.334878952037021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.950651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.038467 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.120805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368019 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324365 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8985
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.3143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.072877 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.201291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280358 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8385
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043293
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195258
|
|||
|
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= 0.701134
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336043 9.144204
|
|||
|
2 0.579851 15.778549
|
|||
|
3 0.701138 19.078927
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.334875581496906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.950651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.038467 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.120806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368018 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324366 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8985
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.3143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.072877 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.201291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280357 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8385
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043293
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195258
|
|||
|
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= 0.579851
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336046 9.144286
|
|||
|
2 0.579964 15.781629
|
|||
|
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= 0.579964
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336046 9.144286
|
|||
|
2 0.579964 15.781626
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.456049170306758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.950652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.108002 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129195 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117292 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104785 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.038452 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.120832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.367997 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373894 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271636 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373894 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324353 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248459 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271636 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8985
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198344
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.336046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336053 9.144455
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.699960735474194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.950689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107922 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129126 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117240 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104750 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059854
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
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= 0.687930
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3359107788 9.1405972622
|
|||
|
2 0.5719540946 15.5636626178
|
|||
|
3 0.6841186780 18.6158161930
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.700102506949114
|
|||
|
@@ 4 2 -7.464059191180605
|
|||
|
@@ 4 3 -7.351894607722479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.369745 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9160
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0053 % / 99.3503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018428 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.056542 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.053902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199355
|
|||
|
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= 0.684119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335911 9.140594
|
|||
|
2 0.571958 15.563765
|
|||
|
3 0.684122 18.615916
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.351890924861600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.369745 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9160
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0053 % / 99.3503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018428 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.056542 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.053902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199355
|
|||
|
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= 0.571958
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335907 9.140507
|
|||
|
2 0.572066 15.566698
|
|||
|
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= 0.572066
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335907 9.140507
|
|||
|
2 0.572066 15.566695
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.463947748629639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.369728 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378561 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282785 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378561 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339016 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265351 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282785 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9160
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.335907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335901 9.140338
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.700112019305053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029165
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total MP2 energy: -8.0253127421
|
|||
|
Total CC2 energy: -8.0254369211
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1484226 | 4.03878 | 32574.986 | 96.07 |
|
|||
|
| ^1A1 | 2 | 0.2448246 | 6.66202 | 53732.789 | 96.44 |
|
|||
|
| ^1A1 | 3 | 0.2646360 | 7.20111 | 58080.898 | 95.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1302220 | 3.54352 | 28580.422 | 99.48 |
|
|||
|
| ^3A1 | 2 | 0.2203375 | 5.99569 | 48358.498 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2629367 | 7.15487 | 57707.934 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 |
|
|||
|
| ^1B1 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 |
|
|||
|
| ^1B1 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 |
|
|||
|
| ^3B1 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 |
|
|||
|
| ^3B1 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 |
|
|||
|
| ^1B2 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 |
|
|||
|
| ^1B2 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 |
|
|||
|
| ^3B2 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 |
|
|||
|
| ^3B2 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3436119 | 9.35016 | 75414.094 | 95.52 |
|
|||
|
| ^1A2 | 2 | 0.6911372 | 18.80680 | 151687.070 | 0.07 |
|
|||
|
| ^1A2 | 3 | 0.7762829 | 21.12373 | 170374.394 | 25.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3442128 | 9.36651 | 75545.974 | 99.21 |
|
|||
|
| ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7788869 | 21.19459 | 170945.924 | 24.50 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8770143636
|
|||
|
2 ^1A1 -7.7806123187
|
|||
|
3 ^1A1 -7.7608008743
|
|||
|
1 ^3A1 -7.8952149356
|
|||
|
2 ^3A1 -7.8050993886
|
|||
|
3 ^3A1 -7.7625002253
|
|||
|
1 ^1B1 -7.8407396663
|
|||
|
2 ^1B1 -7.7554312475
|
|||
|
3 ^1B1 -7.6767958231
|
|||
|
1 ^3B1 -7.8588233156
|
|||
|
2 ^3B1 -7.7633891641
|
|||
|
3 ^3B1 -7.6992102980
|
|||
|
1 ^1B2 -7.8407396663
|
|||
|
2 ^1B2 -7.7554312475
|
|||
|
3 ^1B2 -7.6767958231
|
|||
|
1 ^3B2 -7.8588233156
|
|||
|
2 ^3B2 -7.7633891641
|
|||
|
3 ^3B2 -7.6992102980
|
|||
|
1 ^1A2 -7.6818250235
|
|||
|
2 ^1A2 -7.3342997699
|
|||
|
3 ^1A2 -7.2491540572
|
|||
|
1 ^3A2 -7.6812241336
|
|||
|
2 ^3A2 -7.3345344521
|
|||
|
3 ^3A2 -7.2465499729
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total RSTAR energy: -8.0254369211
|
|||
|
Total CCSD energy: -8.0359194039
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1400970 | 3.81223 | 30747.738 | 91.29 |
|
|||
|
| ^1A1 | 2 | 0.2372698 | 6.45644 | 52074.707 | 92.09 |
|
|||
|
| ^1A1 | 3 | 0.2591097 | 7.05073 | 56867.998 | 92.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1271307 | 3.45940 | 27901.956 | 98.74 |
|
|||
|
| ^3A1 | 2 | 0.2172125 | 5.91065 | 47672.624 | 98.48 |
|
|||
|
| ^3A1 | 3 | 0.2574749 | 7.00625 | 56509.208 | 97.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 |
|
|||
|
| ^1B1 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 |
|
|||
|
| ^1B1 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 |
|
|||
|
| ^3B1 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 |
|
|||
|
| ^3B1 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 |
|
|||
|
| ^1B2 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 |
|
|||
|
| ^1B2 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 |
|
|||
|
| ^3B2 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 |
|
|||
|
| ^3B2 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3360964 | 9.14565 | 73764.630 | 91.14 |
|
|||
|
| ^1A2 | 2 | 0.5836590 | 15.88217 | 128098.337 | 1.72 |
|
|||
|
| ^1A2 | 3 | 0.7047649 | 19.17763 | 154678.016 | 5.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3359256 | 9.14100 | 73727.150 | 97.90 |
|
|||
|
| ^3A2 | 2 | 0.5758799 | 15.67049 | 126391.024 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6879303 | 18.71954 | 150983.253 | 0.69 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8958224022
|
|||
|
2 ^1A1 -7.7986495807
|
|||
|
3 ^1A1 -7.7768097381
|
|||
|
1 ^3A1 -7.9087887386
|
|||
|
2 ^3A1 -7.8187069455
|
|||
|
3 ^3A1 -7.7784445040
|
|||
|
1 ^1B1 -7.8593254617
|
|||
|
2 ^1B1 -7.7721734537
|
|||
|
3 ^1B1 -7.6960825886
|
|||
|
1 ^3B1 -7.8745770713
|
|||
|
2 ^3B1 -7.7788729539
|
|||
|
3 ^3B1 -7.7157176268
|
|||
|
1 ^1B2 -7.8593254617
|
|||
|
2 ^1B2 -7.7721734537
|
|||
|
3 ^1B2 -7.6960825886
|
|||
|
1 ^3B2 -7.8745770713
|
|||
|
2 ^3B2 -7.7788729539
|
|||
|
3 ^3B2 -7.7157176268
|
|||
|
1 ^1A2 -7.6998230171
|
|||
|
2 ^1A2 -7.4522604291
|
|||
|
3 ^1A2 -7.3311545003
|
|||
|
1 ^3A2 -7.6999937893
|
|||
|
2 ^3A2 -7.4600395207
|
|||
|
3 ^3A2 -7.3479890773
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total RSTAR energy: -8.0359194039
|
|||
|
Total CC3 energy: -8.0360132858
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1398541 | 3.80562 | 30694.422 | 91.13 |
|
|||
|
| ^1A1 | 2 | 0.2372509 | 6.45593 | 52070.552 | 92.02 |
|
|||
|
| ^1A1 | 3 | 0.2590179 | 7.04824 | 56847.858 | 92.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1271098 | 3.45883 | 27897.371 | 98.72 |
|
|||
|
| ^3A1 | 2 | 0.2172355 | 5.91128 | 47677.674 | 98.47 |
|
|||
|
| ^3A1 | 3 | 0.2574224 | 7.00482 | 56497.690 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 |
|
|||
|
| ^1B1 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 |
|
|||
|
| ^1B1 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 |
|
|||
|
| ^3B1 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 |
|
|||
|
| ^3B1 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 |
|
|||
|
| ^1B2 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 |
|
|||
|
| ^1B2 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 |
|
|||
|
| ^3B2 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 |
|
|||
|
| ^3B2 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3360526 | 9.14446 | 73755.009 | 91.04 |
|
|||
|
| ^1A2 | 2 | 0.5799641 | 15.78163 | 127287.409 | 1.65 |
|
|||
|
| ^1A2 | 3 | 0.7011377 | 19.07893 | 153881.938 | 4.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3359013 | 9.14034 | 73721.806 | 97.87 |
|
|||
|
| ^3A2 | 2 | 0.5720655 | 15.56670 | 125553.872 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6841224 | 18.61592 | 150147.502 | 0.64 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8961592082
|
|||
|
2 ^1A1 -7.7987623915
|
|||
|
3 ^1A1 -7.7769953858
|
|||
|
1 ^3A1 -7.9089035101
|
|||
|
2 ^3A1 -7.8187778168
|
|||
|
3 ^3A1 -7.7785908645
|
|||
|
1 ^1B1 -7.8595354144
|
|||
|
2 ^1B1 -7.7723453667
|
|||
|
3 ^1B1 -7.6962055937
|
|||
|
1 ^3B1 -7.8747202692
|
|||
|
2 ^3B1 -7.7790019777
|
|||
|
3 ^3B1 -7.7158311206
|
|||
|
1 ^1B2 -7.8595354144
|
|||
|
2 ^1B2 -7.7723453667
|
|||
|
3 ^1B2 -7.6962055937
|
|||
|
1 ^3B2 -7.8747202692
|
|||
|
2 ^3B2 -7.7790019777
|
|||
|
3 ^3B2 -7.7158311206
|
|||
|
1 ^1A2 -7.6999607355
|
|||
|
2 ^1A2 -7.4560491703
|
|||
|
3 ^1A2 -7.3348755815
|
|||
|
1 ^3A2 -7.7001120193
|
|||
|
2 ^3A2 -7.4639477486
|
|||
|
3 ^3A2 -7.3518909249
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 618.321 104.125
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:56 2019
|
|||
|
Host name : nazare064.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 minutes 19 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 44 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:56 2019
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Host name : nazare064.cluster
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