8395 lines
352 KiB
Plaintext
8395 lines
352 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 : nazare065.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 2.900
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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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|
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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 -0.36425155 Isotope 1
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1 : 0.00000000 0.00000000 2.53574845 Isotope 1
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|
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The following elements were found: X Y
|
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|
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|
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|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
|
@ 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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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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|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
|||
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|
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|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
|
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
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
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 -0.3642515482
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
|
|||
|
|
|||
|
|
|||
|
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 : 1.534614 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.534614
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.075351 0.000000 1.000000 0.000000
|
|||
|
IC 2.075351 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 243514.95 MHz ( 8.122785 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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 0.27 seconds
|
|||
|
Total CPU time used in HERMIT: 0.29 seconds
|
|||
|
Total wall time used in HERMIT: 0.06 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
|
|||
|
-2.484879 -0.581161 -0.168838 -0.069122
|
|||
|
|
|||
|
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 17:24:13 2019
|
|||
|
Host name : nazare065.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 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.961822
|
|||
|
@ MULPOP Li 0.64; H -0.64;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991132
|
|||
|
@ MULPOP Li 0.45; H -0.45;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996242
|
|||
|
@ MULPOP Li 0.36; H -0.36;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996631
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996580
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996575
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996573
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996573
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.986111739507 2.90D-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 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703
|
|||
|
0.19292076 0.22958259 0.29468415 0.38752510 0.42380815
|
|||
|
0.58418884 0.72349258 0.77935629 0.83426337 0.92305005
|
|||
|
1.10130027 1.34334100 1.65588868 2.68784552 3.70099839
|
|||
|
3.91414670 4.63711214
|
|||
|
|
|||
|
2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
|
|||
|
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
|
|||
|
4.40685239
|
|||
|
|
|||
|
3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
|
|||
|
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
|
|||
|
4.40685239
|
|||
|
|
|||
|
4 A2 0.22958259 0.72349258 0.77935629 3.70099839
|
|||
|
|
|||
|
E(LUMO) : 0.00010517 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30462971 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30473487 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.191 0.024
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.986111739507
|
|||
|
@ Nuclear repulsion: 1.034482758621
|
|||
|
@ Electronic energy: -9.020594498128
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000289986
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:13 2019
|
|||
|
Host name : nazare065.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 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000
|
|||
|
2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000
|
|||
|
3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000
|
|||
|
4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000
|
|||
|
5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000
|
|||
|
6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000
|
|||
|
7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000
|
|||
|
8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198
|
|||
|
9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198
|
|||
|
10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000
|
|||
|
11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809
|
|||
|
12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809
|
|||
|
13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000
|
|||
|
14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235
|
|||
|
15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235
|
|||
|
16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000
|
|||
|
17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000
|
|||
|
18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000
|
|||
|
19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000
|
|||
|
21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000
|
|||
|
24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000
|
|||
|
2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000
|
|||
|
3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000
|
|||
|
4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000
|
|||
|
5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000
|
|||
|
6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000
|
|||
|
7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000
|
|||
|
8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156
|
|||
|
9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156
|
|||
|
10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000
|
|||
|
11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972
|
|||
|
12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972
|
|||
|
13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000
|
|||
|
14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704
|
|||
|
15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704
|
|||
|
16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000
|
|||
|
17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000
|
|||
|
18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000
|
|||
|
19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000
|
|||
|
20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000
|
|||
|
21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000
|
|||
|
22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029
|
|||
|
23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029
|
|||
|
24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
|
|||
|
2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
|
|||
|
3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
|
|||
|
4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000
|
|||
|
5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
|
|||
|
6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
|
|||
|
7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
|
|||
|
8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
|
|||
|
9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
|
|||
|
10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
|
|||
|
11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.8654 -1.0021 -0.7722
|
|||
|
2 Li :px 1.5898 0.6253 0.4658
|
|||
|
3 Li :px 2.6728 0.3629 0.2771
|
|||
|
4 Li :dxz 0.0313 -0.8973 -0.3304
|
|||
|
5 Li :dxz 0.0095 -0.0103 0.1820
|
|||
|
6 Li :fxxx 0.4304 0.0669 0.0271
|
|||
|
7 Li :fxyy 0.4304 0.0669 0.0271
|
|||
|
8 Li :fxzz 0.4505 -0.6068 -0.0791
|
|||
|
9 H :px 0.0052 -0.1334 0.3833
|
|||
|
10 H :px -0.0576 1.7564 -0.0040
|
|||
|
11 H :dxz 0.0074 -0.0052 -0.9784
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
|
|||
|
2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
|
|||
|
3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
|
|||
|
4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000
|
|||
|
5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
|
|||
|
6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
|
|||
|
7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
|
|||
|
8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
|
|||
|
9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
|
|||
|
10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
|
|||
|
11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.8654 -1.0021 -0.7722
|
|||
|
2 Li :py 1.5898 0.6253 0.4658
|
|||
|
3 Li :py 2.6728 0.3629 0.2771
|
|||
|
4 Li :dyz 0.0313 -0.8973 -0.3304
|
|||
|
5 Li :dyz 0.0095 -0.0103 0.1820
|
|||
|
6 Li :fxxy 0.4304 0.0669 0.0271
|
|||
|
7 Li :fyyy 0.4304 0.0669 0.0271
|
|||
|
8 Li :fyzz 0.4505 -0.6068 -0.0791
|
|||
|
9 H :py 0.0052 -0.1334 0.3833
|
|||
|
10 H :py -0.0576 1.7564 -0.0040
|
|||
|
11 H :dyz 0.0074 -0.0052 -0.9784
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968
|
|||
|
2 Li :dxy 1.1619 0.7943 0.4457 0.0179
|
|||
|
3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644
|
|||
|
4 H :dxy 0.0015 -0.0058 0.0083 1.0185
|
|||
|
|
|||
|
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 17:24:13 2019
|
|||
|
Host name : nazare065.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 : -8.0288140151769394
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0288106288717689
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0289479097604488
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0289524614013583
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0289490741481053
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0289501325661217
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0289501972479975
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0289501620623724
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0289501643616159
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.028950164362
|
|||
|
Final 2-norm of the CC vector function: 3.70321855D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total MP2 energy: -8.0288140152
|
|||
|
|
|||
|
Total CC2 energy: -8.0289501644
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1439510507 3.9171073493
|
|||
|
2 0.2415803467 6.5737356329
|
|||
|
3 0.2599084669 7.0724691514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.884999113615328
|
|||
|
@@ 1 2 -7.787369817615531
|
|||
|
@@ 1 3 -7.769041697493265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8454
|
|||
|
|
|||
|
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 | | 0.908517 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.205521 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.278420 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.088576 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.108345 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.077247 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.050393 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.069897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2127
|
|||
|
|
|||
|
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 | | 0.869993 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.440364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055762 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.091485 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.069907 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.053418 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.056744 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7723
|
|||
|
|
|||
|
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 | | 0.352824 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.381166 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.812567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042216 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095105 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.042977 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.081783 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069395 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.052549 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.067520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041018
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1252894135 3.4092983672
|
|||
|
2 0.2166052164 5.8941277663
|
|||
|
3 0.2575552438 7.0084346934
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.903660750899310
|
|||
|
@@ 1 2 -7.812344947926616
|
|||
|
@@ 1 3 -7.771394920597085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 0.5188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7784
|
|||
|
|
|||
|
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 | | 0.863221 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.358674 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.205879 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.231069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028952 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030985 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021615 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 0.6761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1021
|
|||
|
|
|||
|
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 | | 0.278193 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.779539 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.465282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046875 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.018966 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.019143 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.019226 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.020497 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028622 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.016762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 1.0208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8303
|
|||
|
|
|||
|
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 | | 0.396875 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.291142 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.798759 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.284021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045057 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029295 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027876 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042770 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033330 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.022658 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198973
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020241
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1801446734 4.9019859220
|
|||
|
2 0.2652436145 7.2176459034
|
|||
|
3 0.3441077491 9.3636481712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.848805490934733
|
|||
|
@@ 2 2 -7.763706549860458
|
|||
|
@@ 2 3 -7.684842415230494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5114
|
|||
|
|
|||
|
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 | | 0.834474 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.480556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6420
|
|||
|
|
|||
|
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 | | -0.500587 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.814967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9914
|
|||
|
|
|||
|
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 | | 0.966844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 |
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039288
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1633845453 4.4459196359
|
|||
|
2 0.2581268151 7.0239879396
|
|||
|
3 0.3206664735 8.7257786141
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.865565619069186
|
|||
|
@@ 2 2 -7.770823349299133
|
|||
|
@@ 2 3 -7.708283690847110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 0.5921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9145
|
|||
|
|
|||
|
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 | | 0.765963 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.553090 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.278228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0032 % / 0.9958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9550
|
|||
|
|
|||
|
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 | | -0.624540 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.713106 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.222098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 0.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | | -0.346226 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.918449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1801446734 4.9019859220
|
|||
|
2 0.2652436145 7.2176459034
|
|||
|
3 0.3441077491 9.3636481712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.848805490934733
|
|||
|
@@ 3 2 -7.763706549860458
|
|||
|
@@ 3 3 -7.684842415230494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5114
|
|||
|
|
|||
|
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 | | 0.834474 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.480556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6420
|
|||
|
|
|||
|
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 | | -0.500587 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.814967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9914
|
|||
|
|
|||
|
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 | | 0.966844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 |
|
|||
|
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039288
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1633845453 4.4459196359
|
|||
|
2 0.2581268151 7.0239879396
|
|||
|
3 0.3206664735 8.7257786141
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.865565619069184
|
|||
|
@@ 3 2 -7.770823349299132
|
|||
|
@@ 3 3 -7.708283690847111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 0.5921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9145
|
|||
|
|
|||
|
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 | | 0.765963 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.553090 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.278228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0032 % / 0.9958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9550
|
|||
|
|
|||
|
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 | | -0.624540 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.713106 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.222098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 0.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | | -0.346226 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.918449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3390602832 9.2262996357
|
|||
|
2 0.6789599628 18.4754404120
|
|||
|
3 0.7648643016 20.8130163798
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.689889881192593
|
|||
|
@@ 4 2 -7.349990201521874
|
|||
|
@@ 4 3 -7.264085862745414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5649
|
|||
|
|
|||
|
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 | | 0.973805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.090013 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.097349 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.090460 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.056092 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.076586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0268
|
|||
|
|
|||
|
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 | | 0.026499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005366
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.6641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.3359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3455
|
|||
|
|
|||
|
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 | | 0.238582 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.215343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.664591 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.664579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065312
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189035
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3397679846 9.2455571722
|
|||
|
2 0.6787031451 18.4684520468
|
|||
|
3 0.7661851884 20.8489595371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.689182179725539
|
|||
|
@@ 4 2 -7.350247019224219
|
|||
|
@@ 4 3 -7.262764975976764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1933 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0029 % / 0.8038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0889
|
|||
|
|
|||
|
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 | | 0.992087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.038189 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.044149 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.036659 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.027903 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.038510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4685 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 : 20.8490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.1583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0003 % / 92.8414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2777
|
|||
|
|
|||
|
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 | | 0.204951 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.171577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.681128 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.681127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192709
|
|||
|
|
|||
|
|
|||
|
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 : -8.0289501643616159
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0363516260862706
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0394049846704938
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0394462389888055
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0394528510848602
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0394672163660381
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0394722853559717
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0394728580097699
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0394729639127060
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0394728651340106
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0394728186075124
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0394728084543328
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -8.0394728207932928
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -8.0394728246770963
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.039472824677
|
|||
|
Final 2-norm of the CC vector function: 9.20234250D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total RSTAR energy: -8.0289501644
|
|||
|
|
|||
|
Total CCSD energy: -8.0394728247
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1354289033 3.6852079208
|
|||
|
2 0.2339267325 6.3654701954
|
|||
|
3 0.2542066247 6.9173141326
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.904043921378212
|
|||
|
@@ 1 2 -7.805546092164645
|
|||
|
@@ 1 3 -7.785266200009155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1651
|
|||
|
|
|||
|
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 | | 0.879333 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212137 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.275100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103566 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.146156 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.124930 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.088557 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.126772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3778
|
|||
|
|
|||
|
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 | | 0.838897 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.446638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081187 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118121 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080400 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090705 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098173 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110116 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3674
|
|||
|
|
|||
|
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 | | 0.362019 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.383775 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.782158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101101 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104289 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063182 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058279 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.099340 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079357 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.114778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056935
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1221218147 3.3231036203
|
|||
|
2 0.2135380841 5.8106668486
|
|||
|
3 0.2520804877 6.8594590023
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.917351009974205
|
|||
|
@@ 1 2 -7.825934740626152
|
|||
|
@@ 1 3 -7.787392336990571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3231 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0073 % / 1.2852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7387
|
|||
|
|
|||
|
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 | | 0.869309 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.337536 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.224172 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.214741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040046 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044418 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036516 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4546 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0023 % / 1.5431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9817
|
|||
|
|
|||
|
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 | | 0.223828 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.791723 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.469626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060034 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027899 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033665 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029904 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047770 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025872 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0044 % / 2.1295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7723
|
|||
|
|
|||
|
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 | | 0.400291 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.316016 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.790377 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.260041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049406 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040867 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037621 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032722 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056008 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050208 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.038902 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1718665167 4.6767258196
|
|||
|
2 0.2587858591 7.0419214401
|
|||
|
3 0.3352831739 9.1235192632
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.867606307946312
|
|||
|
@@ 2 2 -7.780686965575951
|
|||
|
@@ 2 3 -7.704189650812759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0922
|
|||
|
|
|||
|
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 | | 0.801913 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.483031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2409
|
|||
|
|
|||
|
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 | | -0.512029 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.780792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2131
|
|||
|
|
|||
|
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 | | 0.937910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059433
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1577914393 4.2937234787
|
|||
|
2 0.2528740637 6.8810533034
|
|||
|
3 0.3146641106 8.5624460110
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.881681385417527
|
|||
|
@@ 2 2 -7.786598761001422
|
|||
|
@@ 2 3 -7.724808714064364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0058 % / 1.7254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5343
|
|||
|
|
|||
|
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 | | 0.764150 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.552543 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.265361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8404
|
|||
|
|
|||
|
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 | | -0.617008 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.716369 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 1.9041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1699
|
|||
|
|
|||
|
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 | | -0.314668 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.923822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198083
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027627
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1718665167 4.6767258196
|
|||
|
2 0.2587858591 7.0419214401
|
|||
|
3 0.3352831739 9.1235192632
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.867606307946311
|
|||
|
@@ 3 2 -7.780686965575951
|
|||
|
@@ 3 3 -7.704189650812756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0922
|
|||
|
|
|||
|
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 | | 0.801913 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.483031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2409
|
|||
|
|
|||
|
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 | | -0.512029 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.780792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2131
|
|||
|
|
|||
|
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 | | 0.937910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059433
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1577914393 4.2937234787
|
|||
|
2 0.2528740637 6.8810533034
|
|||
|
3 0.3146641106 8.5624460110
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.881681385417526
|
|||
|
@@ 3 2 -7.786598761001422
|
|||
|
@@ 3 3 -7.724808714064365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0058 % / 1.7254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5343
|
|||
|
|
|||
|
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 | | 0.764150 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.552543 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.265361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8404
|
|||
|
|
|||
|
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 | | -0.617008 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.716369 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 1.9041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1699
|
|||
|
|
|||
|
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 | | -0.314668 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.923822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198083
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027627
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3314499117 9.0192108923
|
|||
|
2 0.5750751402 15.6485905886
|
|||
|
3 0.6948475000 18.9077622886
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.708022913026753
|
|||
|
@@ 4 2 -7.464397684512977
|
|||
|
@@ 4 3 -7.344625324721134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8862 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1579
|
|||
|
|
|||
|
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 | | 0.950049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.111791 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132054 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121127 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.095899 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.135985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4105 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1196
|
|||
|
|
|||
|
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 | | -0.032584 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.113190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.389275 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373117 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.286485 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373117 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.301583 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245652 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.286485 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9053
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2043
|
|||
|
|
|||
|
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 | | -0.063477 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.187841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.517730 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.502089 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.296550 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.296553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040034
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195952
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3312832357 9.0146754093
|
|||
|
2 0.5676067514 15.4453653912
|
|||
|
3 0.6770824852 18.4243516476
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.708189588964686
|
|||
|
@@ 4 2 -7.471866073325966
|
|||
|
@@ 4 3 -7.362390339440559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 2.1727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7043
|
|||
|
|
|||
|
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 | | 0.985241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056885 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067497 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.060990 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049211 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
|
|||
|
|
|||
|
||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 | -0.391781 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377682 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.298885 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377682 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.314829 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262849 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.298885 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9245
|
|||
|
|
|||
|
|
|||
|
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 : 18.4244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 99.3934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0778
|
|||
|
|
|||
|
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 | | -0.017548 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.054033 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.052824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.517658 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.359668 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.234770 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.517658 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.359668 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.234770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015517
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
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 : -8.0394728246770963
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0395417963904219
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0395547685805209
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0395601510737258
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0395614831805275
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0395613937455810
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0395612788348192
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0395612977286959
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -8.0395613140466011
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -8.0395613156585650
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.039561315659
|
|||
|
Final 2-norm of the CC vector function: 1.32463461D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total RSTAR energy: -8.0394728247
|
|||
|
|
|||
|
Total CC3 energy: -8.0395613157
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.254207
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1351744060 3.6782826959
|
|||
|
2 0.2339146258 6.3651407545
|
|||
|
3 0.2541084159 6.9146417367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.904386909698340
|
|||
|
@@ 1 2 -7.805646689877563
|
|||
|
@@ 1 3 -7.785452899732680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1368
|
|||
|
|
|||
|
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 | | 0.878214 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212555 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.275474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3637
|
|||
|
|
|||
|
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 | | 0.838513 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.446616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7948 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3447
|
|||
|
|
|||
|
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 | | 0.363170 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.382491 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.781586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057290
|
|||
|
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= 0.254108
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135174 3.678283
|
|||
|
2 0.233915 6.365141
|
|||
|
3 0.254108 6.914642
|
|||
|
|
|||
|
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 -7.785452897032494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1368
|
|||
|
|
|||
|
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 | | 0.878214 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212555 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.275474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3637
|
|||
|
|
|||
|
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 | | 0.838513 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.446616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7948 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3447
|
|||
|
|
|||
|
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 | | 0.363170 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.382491 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.781586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057290
|
|||
|
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= 0.233915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135175 3.678311
|
|||
|
2 0.233915 6.365144
|
|||
|
|
|||
|
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 -7.805646579803923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1368
|
|||
|
|
|||
|
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 | | 0.878214 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212554 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.275474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3637
|
|||
|
|
|||
|
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 | | 0.838514 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.446615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056993
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135180 3.678445
|
|||
|
|
|||
|
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 -7.904380955184977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1368
|
|||
|
|
|||
|
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 | | 0.878214 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212554 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.275474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060747
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.252080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1220908296 3.3222604734
|
|||
|
2 0.2135602646 5.8112704118
|
|||
|
3 0.2520295239 6.8580722070
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.917470486036488
|
|||
|
@@ 1 2 -7.826001051068017
|
|||
|
@@ 1 3 -7.787531791761980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6778
|
|||
|
|
|||
|
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 | | 0.869229 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.337262 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.224816 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.214388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198685
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9376
|
|||
|
|
|||
|
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 | | 0.222703 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.791735 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.469852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8389 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 2.1565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7285
|
|||
|
|
|||
|
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 | | 0.400772 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.316659 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.790119 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.258815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197827
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029401
|
|||
|
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= 0.252030
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122091 3.322260
|
|||
|
2 0.213560 5.811270
|
|||
|
3 0.252030 6.858072
|
|||
|
|
|||
|
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 -7.787531792775416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6778
|
|||
|
|
|||
|
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 | | 0.869229 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.337262 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.224816 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.214388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198685
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9376
|
|||
|
|
|||
|
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 | | 0.222703 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.791735 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.469852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8389 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 2.1565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7285
|
|||
|
|
|||
|
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 | | 0.400772 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.316659 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.790119 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.258815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197827
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029401
|
|||
|
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= 0.213560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122090 3.322241
|
|||
|
2 0.213560 5.811252
|
|||
|
|
|||
|
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 -7.826001716911580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6778
|
|||
|
|
|||
|
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 | | 0.869229 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.337261 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.224817 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.214388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198685
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.5599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9376
|
|||
|
|
|||
|
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 | | 0.222702 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.791736 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.469851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024999
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.122090
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122089 3.322198
|
|||
|
|
|||
|
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 -7.917472800180962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.3028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6778
|
|||
|
|
|||
|
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 | | 0.869229 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.337261 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.224817 |
|
|||
|
| 1 1 | 4 2 | 26 | | 0.214388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198685
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022896
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.335283
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1717430378 4.6733657859
|
|||
|
2 0.2587022808 7.0396471598
|
|||
|
3 0.3352561234 9.1227831819
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.867818277898351
|
|||
|
@@ 2 2 -7.780859034823082
|
|||
|
@@ 2 3 -7.704305192281793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800889 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.483528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512826 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.779632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1967
|
|||
|
|
|||
|
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 | | 0.937530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059711
|
|||
|
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= 0.335256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171743 4.673366
|
|||
|
2 0.258702 7.039647
|
|||
|
3 0.335256 9.122783
|
|||
|
|
|||
|
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 -7.704305191810991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800889 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.483528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512826 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.779632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1967
|
|||
|
|
|||
|
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 | | 0.937530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059711
|
|||
|
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= 0.258702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171746 4.673442
|
|||
|
2 0.258704 7.039705
|
|||
|
|
|||
|
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 -7.780856896190682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800898 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.483514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512812 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.779641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171746
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171749 4.673526
|
|||
|
|
|||
|
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 -7.867812378672959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800898 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.483514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.314664
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1577377640 4.2922629010
|
|||
|
2 0.2528363583 6.8800272874
|
|||
|
3 0.3146412190 8.5618230977
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.881823551642939
|
|||
|
@@ 2 2 -7.786724957379956
|
|||
|
@@ 2 3 -7.724920096689488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763764 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.552868 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.265186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617350 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.716013 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1246
|
|||
|
|
|||
|
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 | | -0.313859 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.923967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027799
|
|||
|
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= 0.314641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157738 4.292263
|
|||
|
2 0.252836 6.880027
|
|||
|
3 0.314641 8.561823
|
|||
|
|
|||
|
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 -7.724920097146962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763764 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.552868 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.265186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617350 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.716013 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1246
|
|||
|
|
|||
|
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 | | -0.313859 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.923967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027799
|
|||
|
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= 0.252836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157737 4.292243
|
|||
|
2 0.252835 6.879999
|
|||
|
|
|||
|
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 -7.786725999127629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763768 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.552864 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.265185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617346 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.716016 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.204104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157737
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157736 4.292214
|
|||
|
|
|||
|
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 -7.881825342877363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763768 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.552864 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.265185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.335283
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1717430378 4.6733657859
|
|||
|
2 0.2587022808 7.0396471598
|
|||
|
3 0.3352561234 9.1227831819
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.867818277898352
|
|||
|
@@ 3 2 -7.780859034823081
|
|||
|
@@ 3 3 -7.704305192281793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800889 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.483528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512826 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.779632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1967
|
|||
|
|
|||
|
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 | | 0.937530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059711
|
|||
|
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= 0.335256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171743 4.673366
|
|||
|
2 0.258702 7.039647
|
|||
|
3 0.335256 9.122783
|
|||
|
|
|||
|
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 -7.704305191810991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800889 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.483528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512826 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.779632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1967
|
|||
|
|
|||
|
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 | | 0.937530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059711
|
|||
|
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= 0.258702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171746 4.673442
|
|||
|
2 0.258704 7.039705
|
|||
|
|
|||
|
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 -7.780856896190681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800898 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.483514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2217
|
|||
|
|
|||
|
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 | | -0.512812 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.779641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059289
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171746
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171749 4.673526
|
|||
|
|
|||
|
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 -7.867812378672959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0729
|
|||
|
|
|||
|
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 | | 0.800898 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.483514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061891
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.314664
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1577377640 4.2922629010
|
|||
|
2 0.2528363583 6.8800272874
|
|||
|
3 0.3146412190 8.5618230977
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.881823551642939
|
|||
|
@@ 3 2 -7.786724957379957
|
|||
|
@@ 3 3 -7.724920096689488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763764 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.552868 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.265186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617350 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.716013 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1246
|
|||
|
|
|||
|
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 | | -0.313859 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.923967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027799
|
|||
|
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= 0.314641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157738 4.292263
|
|||
|
2 0.252836 6.880027
|
|||
|
3 0.314641 8.561823
|
|||
|
|
|||
|
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 -7.724920097146962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763764 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.552868 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.265186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617350 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.716013 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 1.9277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1246
|
|||
|
|
|||
|
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 | | -0.313859 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.923967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027799
|
|||
|
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= 0.252836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157737 4.292243
|
|||
|
2 0.252835 6.879999
|
|||
|
|
|||
|
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 -7.786725999127629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763768 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.552864 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.265185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8013
|
|||
|
|
|||
|
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 | | -0.617346 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.716016 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.204104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029093
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157737
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157736 4.292214
|
|||
|
|
|||
|
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 -7.881825342877363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 1.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4863
|
|||
|
|
|||
|
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 | | 0.763768 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.552864 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.265185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026480
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.694847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3313982942 9.0178063093
|
|||
|
2 0.5717507169 15.5581284298
|
|||
|
3 0.6916652924 18.8211700149
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.708163021485333
|
|||
|
@@ 4 2 -7.467810598761631
|
|||
|
@@ 4 3 -7.347896023305826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1395
|
|||
|
|
|||
|
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 | | 0.949531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1174
|
|||
|
|
|||
|
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 | | -0.032797 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.110874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390216 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374642 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284680 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9056
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1967
|
|||
|
|
|||
|
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 | | -0.061155 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.181106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518557 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506476 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196239
|
|||
|
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= 0.691665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331398 9.017809
|
|||
|
2 0.571753 15.558202
|
|||
|
3 0.691668 18.821241
|
|||
|
|
|||
|
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 -7.347893413258483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1395
|
|||
|
|
|||
|
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 | | 0.949531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1174
|
|||
|
|
|||
|
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 | | -0.032797 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.110875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390215 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374641 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284679 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9056
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1967
|
|||
|
|
|||
|
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 | | -0.061155 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.181106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518558 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506475 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196239
|
|||
|
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= 0.571753
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331401 9.017890
|
|||
|
2 0.571852 15.560888
|
|||
|
|
|||
|
Converged root to diff. -0.000099 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.467709170436817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7891 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1395
|
|||
|
|
|||
|
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 | | 0.949532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112817 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132871 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121796 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096320 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1174
|
|||
|
|
|||
|
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 | | -0.032783 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.110897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390197 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374621 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284707 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374621 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303145 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244787 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284707 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9056
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198636
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331407 9.018053
|
|||
|
|
|||
|
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 -7.708153943275081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.949567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112741 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132807 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121749 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096289 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060677
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.677082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3312657477 9.0141995351
|
|||
|
2 0.5641830007 15.3522003980
|
|||
|
3 0.6737902594 18.3347656252
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.708295568000732
|
|||
|
@@ 4 2 -7.475378314912658
|
|||
|
@@ 4 3 -7.365771056268152
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6637
|
|||
|
|
|||
|
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 | | 0.985107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 99.9923 %
|
|||
|
|
|||
|
||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 | -0.392359 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
|
|||
|
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 : 18.3348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5739 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 99.4214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0760
|
|||
|
|
|||
|
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 | | -0.017306 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.053106 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.051161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015151
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199425
|
|||
|
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= 0.673790
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331266 9.014197
|
|||
|
2 0.564186 15.352279
|
|||
|
3 0.673793 18.334841
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.365768279870293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6637
|
|||
|
|
|||
|
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 | | 0.985107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 99.9923 %
|
|||
|
|
|||
|
||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 | -0.392359 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
|
|||
|
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 : 18.3348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5739 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 99.4214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0760
|
|||
|
|
|||
|
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 | | -0.017306 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.053106 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.051161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015151
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199425
|
|||
|
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= 0.564186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331263 9.014123
|
|||
|
2 0.564279 15.354809
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.475282439135825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6637
|
|||
|
|
|||
|
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 | | 0.985107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
|
|||
|
|
|||
|
||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 | -0.392343 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379086 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296905 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379086 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316792 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262031 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296905 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
|
|||
|
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= 0.331263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331258 9.013977
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.708303729742617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 2.1985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6637
|
|||
|
|
|||
|
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 | | 0.985107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total MP2 energy: -8.0288140152
|
|||
|
Total CC2 energy: -8.0289501644
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1439511 | 3.91711 | 31593.604 | 95.91 |
|
|||
|
| ^1A1 | 2 | 0.2415803 | 6.57374 | 53020.757 | 96.45 |
|
|||
|
| ^1A1 | 3 | 0.2599085 | 7.07247 | 57043.314 | 95.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1252894 | 3.40930 | 27497.848 | 99.48 |
|
|||
|
| ^3A1 | 2 | 0.2166052 | 5.89413 | 47539.350 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2575552 | 7.00843 | 56526.842 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 |
|
|||
|
| ^1B1 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 |
|
|||
|
| ^1B1 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 |
|
|||
|
| ^3B1 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 |
|
|||
|
| ^3B1 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 |
|
|||
|
| ^1B2 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 |
|
|||
|
| ^1B2 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 |
|
|||
|
| ^3B2 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 |
|
|||
|
| ^3B2 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3390603 | 9.22630 | 74415.130 | 95.42 |
|
|||
|
| ^1A2 | 2 | 0.6789600 | 18.47544 | 149014.486 | 0.07 |
|
|||
|
| ^1A2 | 3 | 0.7648643 | 20.81302 | 167868.309 | 10.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3397680 | 9.24556 | 74570.452 | 99.19 |
|
|||
|
| ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7661852 | 20.84896 | 168158.210 | 7.16 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8849991136
|
|||
|
2 ^1A1 -7.7873698176
|
|||
|
3 ^1A1 -7.7690416975
|
|||
|
1 ^3A1 -7.9036607509
|
|||
|
2 ^3A1 -7.8123449479
|
|||
|
3 ^3A1 -7.7713949206
|
|||
|
1 ^1B1 -7.8488054909
|
|||
|
2 ^1B1 -7.7637065499
|
|||
|
3 ^1B1 -7.6848424152
|
|||
|
1 ^3B1 -7.8655656191
|
|||
|
2 ^3B1 -7.7708233493
|
|||
|
3 ^3B1 -7.7082836908
|
|||
|
1 ^1B2 -7.8488054909
|
|||
|
2 ^1B2 -7.7637065499
|
|||
|
3 ^1B2 -7.6848424152
|
|||
|
1 ^3B2 -7.8655656191
|
|||
|
2 ^3B2 -7.7708233493
|
|||
|
3 ^3B2 -7.7082836908
|
|||
|
1 ^1A2 -7.6898898812
|
|||
|
2 ^1A2 -7.3499902015
|
|||
|
3 ^1A2 -7.2640858627
|
|||
|
1 ^3A2 -7.6891821797
|
|||
|
2 ^3A2 -7.3502470192
|
|||
|
3 ^3A2 -7.2627649760
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total RSTAR energy: -8.0289501644
|
|||
|
Total CCSD energy: -8.0394728247
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1354289 | 3.68521 | 29723.208 | 90.92 |
|
|||
|
| ^1A1 | 2 | 0.2339267 | 6.36547 | 51340.983 | 91.94 |
|
|||
|
| ^1A1 | 3 | 0.2542066 | 6.91731 | 55791.905 | 91.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1221218 | 3.32310 | 26802.640 | 98.71 |
|
|||
|
| ^3A1 | 2 | 0.2135381 | 5.81067 | 46866.192 | 98.45 |
|
|||
|
| ^3A1 | 3 | 0.2520805 | 6.85946 | 55325.272 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 |
|
|||
|
| ^1B1 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 |
|
|||
|
| ^1B1 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 |
|
|||
|
| ^3B1 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 |
|
|||
|
| ^3B1 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 |
|
|||
|
| ^1B2 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 |
|
|||
|
| ^1B2 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 |
|
|||
|
| ^3B2 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 |
|
|||
|
| ^3B2 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3314499 | 9.01921 | 72744.847 | 90.89 |
|
|||
|
| ^1A2 | 2 | 0.5750751 | 15.64859 | 126214.403 | 1.41 |
|
|||
|
| ^1A2 | 3 | 0.6948475 | 18.90776 | 152501.398 | 4.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3312832 | 9.01468 | 72708.265 | 97.82 |
|
|||
|
| ^3A2 | 2 | 0.5676068 | 15.44537 | 124575.281 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6770825 | 18.42435 | 148602.427 | 0.60 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.9040439214
|
|||
|
2 ^1A1 -7.8055460922
|
|||
|
3 ^1A1 -7.7852662000
|
|||
|
1 ^3A1 -7.9173510100
|
|||
|
2 ^3A1 -7.8259347406
|
|||
|
3 ^3A1 -7.7873923370
|
|||
|
1 ^1B1 -7.8676063079
|
|||
|
2 ^1B1 -7.7806869656
|
|||
|
3 ^1B1 -7.7041896508
|
|||
|
1 ^3B1 -7.8816813854
|
|||
|
2 ^3B1 -7.7865987610
|
|||
|
3 ^3B1 -7.7248087141
|
|||
|
1 ^1B2 -7.8676063079
|
|||
|
2 ^1B2 -7.7806869656
|
|||
|
3 ^1B2 -7.7041896508
|
|||
|
1 ^3B2 -7.8816813854
|
|||
|
2 ^3B2 -7.7865987610
|
|||
|
3 ^3B2 -7.7248087141
|
|||
|
1 ^1A2 -7.7080229130
|
|||
|
2 ^1A2 -7.4643976845
|
|||
|
3 ^1A2 -7.3446253247
|
|||
|
1 ^3A2 -7.7081895890
|
|||
|
2 ^3A2 -7.4718660733
|
|||
|
3 ^3A2 -7.3623903394
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total RSTAR energy: -8.0394728247
|
|||
|
Total CC3 energy: -8.0395613157
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1351804 | 3.67844 | 29668.660 | 90.77 |
|
|||
|
| ^1A1 | 2 | 0.2339147 | 6.36514 | 51338.350 | 91.88 |
|
|||
|
| ^1A1 | 3 | 0.2541084 | 6.91464 | 55770.351 | 91.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1220885 | 3.32220 | 26795.332 | 98.69 |
|
|||
|
| ^3A1 | 2 | 0.2135596 | 5.81125 | 46870.914 | 98.44 |
|
|||
|
| ^3A1 | 3 | 0.2520295 | 6.85807 | 55314.086 | 97.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 |
|
|||
|
| ^1B1 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 |
|
|||
|
| ^1B1 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 |
|
|||
|
| ^3B1 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 |
|
|||
|
| ^3B1 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 |
|
|||
|
| ^1B2 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 |
|
|||
|
| ^1B2 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 |
|
|||
|
| ^3B2 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 |
|
|||
|
| ^3B2 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3314074 | 9.01805 | 72735.510 | 90.80 |
|
|||
|
| ^1A2 | 2 | 0.5718521 | 15.56089 | 125507.038 | 1.36 |
|
|||
|
| ^1A2 | 3 | 0.6916679 | 18.82124 | 151803.557 | 3.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3312576 | 9.01398 | 72702.636 | 97.80 |
|
|||
|
| ^3A2 | 2 | 0.5642789 | 15.35481 | 123844.897 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6737930 | 18.33484 | 147880.477 | 0.57 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.9043809552
|
|||
|
2 ^1A1 -7.8056465798
|
|||
|
3 ^1A1 -7.7854528970
|
|||
|
1 ^3A1 -7.9174728002
|
|||
|
2 ^3A1 -7.8260017169
|
|||
|
3 ^3A1 -7.7875317928
|
|||
|
1 ^1B1 -7.8678123787
|
|||
|
2 ^1B1 -7.7808568962
|
|||
|
3 ^1B1 -7.7043051918
|
|||
|
1 ^3B1 -7.8818253429
|
|||
|
2 ^3B1 -7.7867259991
|
|||
|
3 ^3B1 -7.7249200971
|
|||
|
1 ^1B2 -7.8678123787
|
|||
|
2 ^1B2 -7.7808568962
|
|||
|
3 ^1B2 -7.7043051918
|
|||
|
1 ^3B2 -7.8818253429
|
|||
|
2 ^3B2 -7.7867259991
|
|||
|
3 ^3B2 -7.7249200971
|
|||
|
1 ^1A2 -7.7081539433
|
|||
|
2 ^1A2 -7.4677091704
|
|||
|
3 ^1A2 -7.3478934133
|
|||
|
1 ^3A2 -7.7083037297
|
|||
|
2 ^3A2 -7.4752824391
|
|||
|
3 ^3A2 -7.3657682799
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 614.587 104.155
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 minutes 15 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 44 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
|||
|
Host name : nazare065.cluster
|