8526 lines
362 KiB
Plaintext
8526 lines
362 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 16:41:02 2019
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Host name : nazare079.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/LIF/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 2.500
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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-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
|
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9 : 0.00000000 0.00000000 0.67424223 Isotope 1
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3 : 0.00000000 0.00000000 -1.82575777 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
|
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|
Li 7.016005
|
|||
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F 18.998403
|
|||
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|
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|
Total mass: 26.014408 amu
|
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Natural abundance: 92.500 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
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|||
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F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 12.0000 54 30
|
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----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8257577685
|
|||
|
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 F z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 F x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 F y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li F
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
F : 1.322943 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
between atoms 2 and 1, "F " and "Li ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F Li 1.322943
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 8.967581 0.000000 1.000000 0.000000
|
|||
|
IC 8.967581 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 56356.22 MHz ( 1.879841 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 10.800000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 6 6 2
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 F s 16
|
|||
|
10 F s 17
|
|||
|
11 F s 18
|
|||
|
12 F pz 21
|
|||
|
13 F pz 24
|
|||
|
14 F dxx 25
|
|||
|
15 F dyy 28
|
|||
|
16 F dzz 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
17 Li px 4
|
|||
|
18 Li px 7
|
|||
|
19 Li dxz 12
|
|||
|
20 F px 19
|
|||
|
21 F px 22
|
|||
|
22 F dxz 27
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
23 Li py 5
|
|||
|
24 Li py 8
|
|||
|
25 Li dyz 14
|
|||
|
26 F py 20
|
|||
|
27 F py 23
|
|||
|
28 F dyz 29
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
29 Li dxy 11
|
|||
|
30 F dxy 26
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.59090678 1.50193512 5.00991629
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
|||
|
HERMIT - Megabytes written: 0.330
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.09 seconds
|
|||
|
Total wall time used in HERMIT: 0.05 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
|
|||
|
-0.105535
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.738449 -0.121551
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.738449 -0.121551
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:41:02 2019
|
|||
|
Host name : nazare079.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 12
|
|||
|
@ 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 30 | 16 6 6 2
|
|||
|
@ Number of basis functions 30 | 16 6 6 2
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 6 | 4 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 12 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -106.819874360 1.49D+00 -1.07D+02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.973675
|
|||
|
@ MULPOP Li 0.68; F -0.68;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -106.890067952 7.06D-01 -7.02D-02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007309
|
|||
|
@ MULPOP Li 0.54; F -0.54;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -106.908501072 6.91D-02 -1.84D-02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996051
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -106.909389808 1.88D-02 -8.89D-04 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996152
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -106.909475403 3.63D-03 -8.56D-05 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996136
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -106.909478727 6.36D-04 -3.32D-06 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996141
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -106.909478802 1.46D-04 -7.45D-08 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996147
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -106.909478804 1.81D-05 -2.15D-09 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996146
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -106.909478804 1.75D-06 -4.19D-11 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996146
|
|||
|
@ MULPOP Li 0.62; F -0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -106.909478804 2.74D-07 -2.70D-13 4 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -106.909478803898 2.74D-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 : 12
|
|||
|
Orbital occupations : 4 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -26.12677220 -2.42601820 -1.40533803 -0.51830255 0.00388594
|
|||
|
0.08479281 0.15661626 0.31018448 0.37256337 0.52479235
|
|||
|
0.77905242 1.75382685 2.43775510 4.10763965 4.13118837
|
|||
|
8.38620925
|
|||
|
|
|||
|
2 B1 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
|
|||
|
4.11347968
|
|||
|
|
|||
|
3 B2 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
|
|||
|
4.11347968
|
|||
|
|
|||
|
4 A2 0.37256337 4.13118837
|
|||
|
|
|||
|
E(LUMO) : 0.00388594 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49845425 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.50234020 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.033 0.008
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -106.909478803898
|
|||
|
@ Nuclear repulsion: 10.800000000000
|
|||
|
@ Electronic energy: -117.709478803898
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000274388
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:41:02 2019
|
|||
|
Host name : nazare079.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 -0.0006 -0.9956 -0.1552 0.2074 -0.1481 0.1593 0.3686
|
|||
|
2 Li :s -0.0014 -0.0161 -0.0051 0.0569 -0.0769 0.1899 1.1617
|
|||
|
3 Li :s 0.0002 0.0032 -0.0008 0.0566 0.9043 -0.5069 -1.5396
|
|||
|
4 Li :pz -0.0008 0.0047 0.0405 -0.0481 -0.1518 0.4570 -0.7152
|
|||
|
5 Li :pz 0.0002 -0.0022 -0.0066 0.0502 -0.4538 -1.0787 0.3253
|
|||
|
6 Li :dxx 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
|
|||
|
7 Li :dyy 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
|
|||
|
8 Li :dzz -0.0001 0.0040 0.0137 -0.0068 0.0196 0.0433 0.1937
|
|||
|
9 F :s -1.0006 0.0014 -0.0107 0.0072 0.0032 0.0128 -0.0081
|
|||
|
10 F :s -0.0040 -0.0582 0.9389 0.0877 -0.0206 0.1174 0.0080
|
|||
|
11 F :s 0.0024 0.0080 0.0377 -0.0427 -0.0416 -0.1178 0.0757
|
|||
|
12 F :pz 0.0005 0.0356 -0.0510 0.9454 0.0053 0.0436 0.0500
|
|||
|
13 F :pz -0.0005 -0.0107 -0.0179 0.0762 0.0160 0.0755 -0.0806
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 Li :s 0.3190 0.0000 -0.4331 1.3074 0.5882 0.7684 0.1300
|
|||
|
2 Li :s 0.7996 0.0000 -1.0417 4.8109 1.0460 1.7299 0.2632
|
|||
|
3 Li :s -0.7552 -0.0000 0.5020 0.1697 -0.1882 -0.2950 0.0451
|
|||
|
4 Li :pz 0.7827 -0.0000 -1.3822 0.4015 -0.0103 1.1118 0.0242
|
|||
|
5 Li :pz -0.4675 0.0000 0.4388 -0.1895 -0.1061 -0.3138 -0.0222
|
|||
|
6 Li :dxx 0.2622 -0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
|
|||
|
7 Li :dyy 0.2622 0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
|
|||
|
8 Li :dzz -0.3012 -0.0000 -0.7021 -1.1756 -0.3765 0.1141 -0.0954
|
|||
|
9 F :s -0.0021 0.0000 -0.0749 0.0246 0.0025 0.7576 0.0134
|
|||
|
10 F :s -0.1471 0.0000 0.1134 -0.0188 0.0126 3.0695 0.0734
|
|||
|
11 F :s -0.0679 -0.0000 1.4074 -0.4689 0.0504 -4.9219 -0.0621
|
|||
|
12 F :pz 0.1764 -0.0000 0.0794 0.0657 -1.3900 -0.0304 -0.0613
|
|||
|
13 F :pz 0.1244 0.0000 -0.0927 0.4488 1.9239 0.2376 0.1090
|
|||
|
14 F :dxx 0.0027 -0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
|
|||
|
15 F :dyy 0.0027 0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
|
|||
|
16 F :dzz -0.0028 0.0000 -0.0232 0.0031 0.0094 0.1534 -0.5842
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 Li :px -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
|
|||
|
2 Li :px 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
|
|||
|
3 Li :dxz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
|
|||
|
4 F :px -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
|
|||
|
5 F :px -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
|
|||
|
6 F :dxz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 Li :py -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
|
|||
|
2 Li :py 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
|
|||
|
3 Li :dyz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
|
|||
|
4 F :py -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
|
|||
|
5 F :py -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
|
|||
|
6 F :dyz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2
|
|||
|
1 Li :dxy -0.9996 -0.0546
|
|||
|
2 F :dxy -0.0081 1.0010
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:41:02 2019
|
|||
|
Host name : nazare079.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 : 58
|
|||
|
Number of t2 amplitudes : 3072
|
|||
|
Total number of amplitudes in ccsd : 3130
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -107.1216691321857581
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -107.1214455723786472
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -107.1242803798237446
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -107.1253082849692646
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -107.1253269541148541
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -107.1253179152573125
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -107.1253260490312158
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -107.1253282510380131
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -107.1253274337117034
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -107.1253273706902860
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -107.1253273870200786
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -107.1253273222379221
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -107.1253273067671472
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -107.1253273182339285
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -107.1253273189252155
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -107.125327318925
|
|||
|
Final 2-norm of the CC vector function: 1.63434302D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
|
|||
|
Total MP2 energy: -107.1216691322
|
|||
|
|
|||
|
Total CC2 energy: -107.1253273189
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3130
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2147578374 5.8438580250
|
|||
|
2 0.2965385103 8.0692233381
|
|||
|
3 0.3039308917 8.2703802667
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.910569481546403
|
|||
|
@@ 1 2 -106.828788808579972
|
|||
|
@@ 1 3 -106.821396427249553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3844 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4830
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.886849 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.299551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.078898 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.074593 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.062393 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.084452 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091151 |
|
|||
|
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057969 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.062393 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.084452 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091151 |
|
|||
|
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.647169 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.207418 |
|
|||
|
| 3 3 | 1 1 | 54 | | -0.647169 |
|
|||
|
| 3 3 | 2 1 | 55 | | 0.207418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.076885 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.072803 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061843 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061843 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.076885 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7330 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 4 | 38 | | 0.645023 |
|
|||
|
| 2 2 | 1 1 | 49 | | 0.455032 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.455032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.054142 |
|
|||
|
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.065030 |
|
|||
|
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.065030 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.062802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9195
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053915
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2139683667 5.8223754358
|
|||
|
2 0.2895170469 7.8781595973
|
|||
|
3 0.2944812967 8.0132437084
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.911358952196451
|
|||
|
@@ 1 2 -106.835810272070972
|
|||
|
@@ 1 3 -106.830846022180751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1547 % / 1.9499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.903676 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.314550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038287 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038071 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037695 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.042931 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042303 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046376 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037695 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.042931 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042303 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196871
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7814 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9478 % / 1.2708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.641824 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.247799 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.641824 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.247799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034358 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039210 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.030007 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.030007 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6770 % / 1.7075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | -0.654685 |
|
|||
|
| 2 2 | 2 1 | 50 | | 0.226881 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.654685 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.226881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035724 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044193 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.033265 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.031575 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.033265 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.031575 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030884
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2259844236 6.1493489765
|
|||
|
2 0.2867876620 7.8038892584
|
|||
|
3 0.3167324104 8.6187273120
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.899342895306788
|
|||
|
@@ 2 2 -106.838539656885231
|
|||
|
@@ 2 3 -106.808594908494371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.886820 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.303739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064243 |
|
|||
|
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.062032 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.073314 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098225 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.098409 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059600 |
|
|||
|
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.060793 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082071 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.085731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.912840 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.288325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070267 |
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.083408 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095091 |
|
|||
|
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059419 |
|
|||
|
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063779 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080717 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093387 |
|
|||
|
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059401 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.077329 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.076007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.265184 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.884023 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.234331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.062164 |
|
|||
|
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.068383 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.080425 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.098792 |
|
|||
|
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060179 |
|
|||
|
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.057281 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.068857 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083202 |
|
|||
|
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.054594 |
|
|||
|
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.058148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192999
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052454
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2253172066 6.1311930785
|
|||
|
2 0.2855459777 7.7701013095
|
|||
|
3 0.3133558400 8.5268461564
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.900010112305210
|
|||
|
@@ 2 2 -106.839781341198844
|
|||
|
@@ 2 3 -106.811971478936499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8196 % / 1.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.902257 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.328079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.032574 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033051 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044945 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049578 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036339 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041656 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040201 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.043564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197354
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0219 % / 1.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.928473 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.310272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040976 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043824 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047888 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.037739 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040957 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043277 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047385 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.039093 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7639 % / 1.7098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2789
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.290178 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.889288 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.249505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.031592 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.040018 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046125 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.031475 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.034341 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036855 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031456
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2259844236 6.1493489765
|
|||
|
2 0.2867876620 7.8038892584
|
|||
|
3 0.3167324104 8.6187273120
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.899342895306773
|
|||
|
@@ 3 2 -106.838539656885231
|
|||
|
@@ 3 3 -106.808594908494371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.886820 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.303739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.085731 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.073314 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098225 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.098409 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059600 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064243 |
|
|||
|
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.062032 |
|
|||
|
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.060793 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.912840 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.288325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063779 |
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080717 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093387 |
|
|||
|
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059401 |
|
|||
|
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070267 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.083408 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095091 |
|
|||
|
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059419 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.077329 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.076007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.265184 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.884023 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.234331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.058148 |
|
|||
|
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.062164 |
|
|||
|
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.057281 |
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.068857 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083202 |
|
|||
|
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.054594 |
|
|||
|
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.068383 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.080425 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.098792 |
|
|||
|
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192999
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052454
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2253172066 6.1311930785
|
|||
|
2 0.2855459777 7.7701013095
|
|||
|
3 0.3133558400 8.5268461564
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.900010112305196
|
|||
|
@@ 3 2 -106.839781341198844
|
|||
|
@@ 3 3 -106.811971478936499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8196 % / 1.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.902257 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.328079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.043564 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033051 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044945 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049578 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.032574 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041656 |
|
|||
|
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036339 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197354
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0219 % / 1.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.928473 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.310272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040957 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047385 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040976 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043824 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047888 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.039093 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038795 |
|
|||
|
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.037739 |
|
|||
|
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7639 % / 1.7098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2789
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.290178 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.889288 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.249505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.034341 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041624 |
|
|||
|
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.031592 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.040018 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046125 |
|
|||
|
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.031475 |
|
|||
|
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031456
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2218
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2965393495 8.0692461716
|
|||
|
2 0.2980169046 8.1094524920
|
|||
|
3 0.3999274574 10.8825797006
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.828787969461374
|
|||
|
@@ 4 2 -106.827310414331905
|
|||
|
@@ 4 3 -106.725399861481904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.645101 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.206753 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.645110 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.206756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.053806 |
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064487 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071170 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057088 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063055 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.057088 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063056 |
|
|||
|
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.053804 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064487 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0763 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.646695 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.205447 |
|
|||
|
| 3 2 | 1 1 | 9 | | -0.646632 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.205427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063026 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.070949 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.056815 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063244 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.056810 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063238 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063032 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6516
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.204259 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.646676 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.204275 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.646729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.062670 |
|
|||
|
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059460 |
|
|||
|
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068162 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.066965 |
|
|||
|
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.062666 |
|
|||
|
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059455 |
|
|||
|
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068158 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.066960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052826
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4418
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2944815894 8.0132516711
|
|||
|
2 0.2974673649 8.0944987559
|
|||
|
3 0.3973674654 10.8129187746
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.830845729556444
|
|||
|
@@ 4 2 -106.827859954035304
|
|||
|
@@ 4 3 -106.727959853487661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6156 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6770 % / 1.7075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.654683 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.226871 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.654691 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.226873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.031463 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035707 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031598 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031598 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.031462 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7077 % / 1.8231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | -0.660775 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.212679 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.660830 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.212696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032810 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036456 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032064 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032067 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032807 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7143 % / 1.6994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.225605 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.654106 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.225653 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.654226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033249 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031073
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 58
|
|||
|
Number of t2 amplitudes : 3072
|
|||
|
Total number of amplitudes in ccsd : 3130
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.1253273189252155
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -107.1184308129359408
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -107.1205656326630304
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -107.1217641046999205
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -107.1216922745161071
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -107.1216696124892849
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -107.1216523878429854
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -107.1216447358904418
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -107.1216423739145966
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -107.1216425160782677
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -107.1216425459243879
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -107.1216425567124730
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -107.1216425543950663
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -107.121642554395
|
|||
|
Final 2-norm of the CC vector function: 4.63631241D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
|
|||
|
Total RSTAR energy: -107.1253273189
|
|||
|
|
|||
|
Total CCSD energy: -107.1216425544
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3130
|
|||
|
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 0.2544614579 6.9242484968
|
|||
|
2 0.3224054872 8.7730995825
|
|||
|
3 0.3390014132 9.2246977019
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.867181096522501
|
|||
|
@@ 1 2 -106.799237067233705
|
|||
|
@@ 1 3 -106.782641141210149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4831 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.880279 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.350168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.050589 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067893 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.053224 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066607 |
|
|||
|
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050004 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.053224 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066607 |
|
|||
|
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195431
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.634722 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.255944 |
|
|||
|
| 3 3 | 1 1 | 54 | | -0.634722 |
|
|||
|
| 3 3 | 2 1 | 55 | | 0.255944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.059311 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064444 |
|
|||
|
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.043157 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043446 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043446 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.059311 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064444 |
|
|||
|
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.043157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4723 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 4 | 38 | | 0.548311 |
|
|||
|
| 2 2 | 1 1 | 49 | | 0.520576 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.520576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.043125 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.043301 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.049633 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.043301 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.049633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9237
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042557
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6202
|
|||
|
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 0.2526656774 6.8753828250
|
|||
|
2 0.3112910350 8.4706599558
|
|||
|
3 0.3184537137 8.6655663565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.868976876973676
|
|||
|
@@ 1 2 -106.810351519348060
|
|||
|
@@ 1 3 -106.803188840697146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5007 % / 1.1351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.884789 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.366503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.033988 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.026936 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027453 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033590 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.026936 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027453 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198358
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7284 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4935 % / 0.7781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.615593 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.300699 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.615593 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.300699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025889 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2951 % / 1.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | -0.633573 |
|
|||
|
| 2 2 | 2 1 | 50 | | 0.278756 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.633573 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.278756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.027307 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.025617 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.024071 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025335 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.024071 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025335 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.027307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023541
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
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 0.2557021392 6.9580091543
|
|||
|
2 0.3228405836 8.7849391588
|
|||
|
3 0.3439954198 9.3605915345
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.865940415149154
|
|||
|
@@ 2 2 -106.798801970798905
|
|||
|
@@ 2 3 -106.777647134601992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4754
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.883354 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.342736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.049589 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.045132 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.068714 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083995 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060834 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.053986 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.065421 |
|
|||
|
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.046789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.893180 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.371815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.054291 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.069139 |
|
|||
|
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050635 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.051157 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066736 |
|
|||
|
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049963 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.048833 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.297058 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.868653 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.285945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.049309 |
|
|||
|
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.043357 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.059753 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082607 |
|
|||
|
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060734 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.046373 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062215 |
|
|||
|
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.046855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042385
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
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 0.2528167376 6.8794933823
|
|||
|
2 0.3203052786 8.7159500001
|
|||
|
3 0.3396675434 9.2428240275
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.868825816768663
|
|||
|
@@ 2 2 -106.801337275809061
|
|||
|
@@ 2 3 -106.781975010981014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3701 % / 1.1541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.884412 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.373884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.024896 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032032 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041081 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.030225 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.027388 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027076 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4402 % / 1.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.895053 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.396726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025321 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026461 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033838 |
|
|||
|
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025111 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025791 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027835 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033589 |
|
|||
|
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025068 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198466
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3462 % / 1.0998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.334204 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.858292 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.301258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.024413 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.029195 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038154 |
|
|||
|
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029679 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024202 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
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 0.2557021392 6.9580091543
|
|||
|
2 0.3228405836 8.7849391588
|
|||
|
3 0.3439954198 9.3605915345
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.865940415149154
|
|||
|
@@ 3 2 -106.798801970798905
|
|||
|
@@ 3 3 -106.777647134602006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4754
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.883354 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.342736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.065421 |
|
|||
|
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.046789 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.045132 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.068714 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083995 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060834 |
|
|||
|
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.049589 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.053986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.893180 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.371815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.051157 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066736 |
|
|||
|
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049963 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.054291 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.069139 |
|
|||
|
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050635 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.048833 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.297058 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.868653 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.285945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.049309 |
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.046373 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062215 |
|
|||
|
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.046855 |
|
|||
|
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.043357 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.059753 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082607 |
|
|||
|
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042385
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
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 0.2528167376 6.8794933823
|
|||
|
2 0.3203052786 8.7159500001
|
|||
|
3 0.3396675434 9.2428240275
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.868825816768648
|
|||
|
@@ 3 2 -106.801337275809061
|
|||
|
@@ 3 3 -106.781975010981014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3701 % / 1.1541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.884412 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.373884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033012 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032032 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041081 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.030225 |
|
|||
|
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.024896 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.027388 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4402 % / 1.0881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.895053 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.396726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025791 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033589 |
|
|||
|
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025068 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025321 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026461 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033838 |
|
|||
|
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025111 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034009 |
|
|||
|
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198466
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3462 % / 1.0998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.334204 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.858292 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.301258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.024413 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031093 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.029195 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038154 |
|
|||
|
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029679 |
|
|||
|
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2218
|
|||
|
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 0.3224055703 8.7731018448
|
|||
|
2 0.3238464142 8.8123092009
|
|||
|
3 0.4253382085 11.5740414101
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.799236984096183
|
|||
|
@@ 4 2 -106.797796140228286
|
|||
|
@@ 4 3 -106.696304345915678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.633713 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.255527 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.633713 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.255527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.046965 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059567 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048154 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048154 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.046965 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195152
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.634836 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.255377 |
|
|||
|
| 3 2 | 1 1 | 9 | | -0.634837 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.255377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.042732 |
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.045124 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058799 |
|
|||
|
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.042732 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047955 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047955 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.045124 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4937
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.266733 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.630606 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.266739 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.630620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.045706 |
|
|||
|
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048272 |
|
|||
|
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.051570 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059277 |
|
|||
|
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.045705 |
|
|||
|
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048271 |
|
|||
|
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.051569 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043444
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4418
|
|||
|
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 0.3184489330 8.6654362673
|
|||
|
2 0.3231777227 8.7941131811
|
|||
|
3 0.4222294801 11.4894486067
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.803193621389113
|
|||
|
@@ 4 2 -106.798464831671353
|
|||
|
@@ 4 3 -106.699413074334856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2951 % / 1.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.633571 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.278752 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.633572 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.278753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029265 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3097 % / 1.1648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | -0.643427 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.261990 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.643425 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.261990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.030150 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.030150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5396 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3324 % / 1.1280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.293768 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.628337 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.293768 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.628335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028716 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024169
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 58
|
|||
|
Number of t2 amplitudes : 3072
|
|||
|
Total number of amplitudes in ccsd : 3130
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.1216425543950663
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -107.1254010055649957
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -107.1249330039434398
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -107.1250325987616208
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -107.1250659115139001
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -107.1250726433991360
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -107.1250720959542093
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -107.1250719822339761
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -107.1250719789694301
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -107.125071978969
|
|||
|
Final 2-norm of the CC vector function: 4.06417798D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
|
|||
|
Total RSTAR energy: -107.1216425544
|
|||
|
|
|||
|
Total CC3 energy: -107.1250719790
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3130
|
|||
|
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= 0.339001
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2514675583 6.8427803445
|
|||
|
2 0.3237123414 8.8086608942
|
|||
|
3 0.3384509540 9.2097189450
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.873604420695145
|
|||
|
@@ 1 2 -106.801359637612492
|
|||
|
@@ 1 3 -106.786621024988321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.862782 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.331571 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.198888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190902
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.624351 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.255158 |
|
|||
|
| 3 3 | 1 1 | 54 | | -0.624351 |
|
|||
|
| 3 3 | 2 1 | 55 | | 0.255158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 4 | 38 | | 0.439375 |
|
|||
|
| 2 2 | 1 1 | 49 | | 0.563793 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.563793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9332
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057544
|
|||
|
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= 0.338451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251467 6.842779
|
|||
|
2 0.323712 8.808646
|
|||
|
3 0.338451 9.209707
|
|||
|
|
|||
|
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 -106.786621452849985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.862782 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.331572 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.198887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190902
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.624351 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.255158 |
|
|||
|
| 3 3 | 1 1 | 54 | | -0.624351 |
|
|||
|
| 3 3 | 2 1 | 55 | | 0.255158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 4 | 38 | | 0.439374 |
|
|||
|
| 2 2 | 1 1 | 49 | | 0.563793 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.563793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9332
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057544
|
|||
|
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= 0.323712
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251520 6.844211
|
|||
|
2 0.323722 8.808916
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.801350277663246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1708 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.863083 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.331674 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.198932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079130 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069240 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.068827 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094254 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100572 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.068827 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094254 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8424 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.624474 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.255146 |
|
|||
|
| 3 3 | 1 1 | 54 | | -0.624474 |
|
|||
|
| 3 3 | 2 1 | 55 | | 0.255146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084250 |
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081692 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060859 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060859 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084250 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053507
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.251520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251784 6.851396
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.251784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.251784 6.851400
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.873287638249039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4382 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2680
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.864113 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.332868 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.198776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.077697 |
|
|||
|
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069343 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066684 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091989 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099004 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066684 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091989 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058521
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6202
|
|||
|
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= 0.318454
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2501795184 6.8077309976
|
|||
|
2 0.3143912396 8.5550208133
|
|||
|
3 0.3206467027 8.7252406221
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.874892460533360
|
|||
|
@@ 1 2 -106.810680739357863
|
|||
|
@@ 1 3 -106.804425276295959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3242 % / 2.2982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.880684 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.349965 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.201668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038576 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043460 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048217 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044754 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051339 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043460 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048217 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044754 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038065
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0149 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.614499 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.297380 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.614499 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.297380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5333 % / 1.8570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | -0.630434 |
|
|||
|
| 2 2 | 2 1 | 50 | | 0.277220 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.630434 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.277220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030922
|
|||
|
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= 0.320647
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250165 6.807339
|
|||
|
2 0.314406 8.555421
|
|||
|
3 0.320662 8.725648
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -106.804410287382964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3260 % / 2.3006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.880666 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.349962 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.201648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038604 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043497 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048254 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044778 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051364 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043497 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048254 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044778 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0149 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.614500 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.297381 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.614500 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.297381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5333 % / 1.8570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | -0.630434 |
|
|||
|
| 2 2 | 2 1 | 50 | | 0.277220 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.630434 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.277220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030922
|
|||
|
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= 0.314406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250205 6.808417
|
|||
|
2 0.314392 8.555030
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.810680399546882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3214 % / 2.2937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.880742 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.349947 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.201642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038523 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043403 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048153 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044712 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051294 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043403 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048153 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044712 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0134 % / 1.1807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 49 | | 0.614516 |
|
|||
|
| 2 2 | 2 1 | 50 | | -0.297369 |
|
|||
|
| 3 3 | 1 1 | 54 | | 0.614516 |
|
|||
|
| 3 3 | 2 1 | 55 | | -0.297369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033960 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039693 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034279 |
|
|||
|
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030229 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034279 |
|
|||
|
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030229 |
|
|||
|
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197794
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029625
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.250205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250406 6.813885
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.250406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.250408 6.813942
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.874664199533768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2680 % / 2.2286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 37 | | 0.881055 |
|
|||
|
| 1 1 | 2 4 | 38 | | -0.350743 |
|
|||
|
| 1 1 | 3 4 | 39 | | 0.201356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.037873 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042266 |
|
|||
|
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047109 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043948 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050558 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042266 |
|
|||
|
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047109 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043948 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037398
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
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= 0.343995
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2554890480 6.9522106469
|
|||
|
2 0.3218938850 8.7591781805
|
|||
|
3 0.3460871066 9.4175092270
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.869582930957890
|
|||
|
@@ 2 2 -106.803178093934662
|
|||
|
@@ 2 3 -106.778984872397558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6180 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.866787 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.332133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064123 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071795 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101077 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110868 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059850 |
|
|||
|
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064558 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089125 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.875395 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.365193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070841 |
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091004 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100062 |
|
|||
|
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066534 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088452 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097929 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073995 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191590
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.287006 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.856586 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067200 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087174 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106161 |
|
|||
|
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060324 |
|
|||
|
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058639 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075158 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054975
|
|||
|
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= 0.346087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255485 6.952105
|
|||
|
2 0.321887 8.759002
|
|||
|
3 0.346085 9.417463
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.778986553701387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3047
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.866758 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.332112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064159 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071841 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101126 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110903 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059853 |
|
|||
|
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064605 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089174 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.875357 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.365194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070890 |
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091056 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100099 |
|
|||
|
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066584 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088504 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097967 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.074035 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191584
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.286985 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.856568 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.278050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067237 |
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087210 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106190 |
|
|||
|
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060327 |
|
|||
|
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058677 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075197 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192291
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054994
|
|||
|
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= 0.321887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255525 6.953192
|
|||
|
2 0.321940 8.760444
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.803131585190130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6837 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.867118 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.332226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.063735 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071327 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100579 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110510 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059898 |
|
|||
|
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064010 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088549 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.875755 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.365252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070305 |
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090399 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099646 |
|
|||
|
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065944 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087823 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097503 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073618 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057147
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255641 6.956351
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255641 6.956351
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -106.869430784858963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.867957 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.332705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062684 |
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.070026 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099191 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109514 |
|
|||
|
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060003 |
|
|||
|
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.062424 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086877 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
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= 0.339668
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2536619163 6.9024918630
|
|||
|
2 0.3200258895 8.7083474370
|
|||
|
3 0.3422116076 9.3120515367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.871410062702353
|
|||
|
@@ 2 2 -106.805046089446222
|
|||
|
@@ 2 3 -106.782860371326038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8147 % / 2.0950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.881423 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.362396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034443 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048849 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055192 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040423 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045481 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041774 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9929 % / 2.0567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.889648 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.391751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044099 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041736 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049806 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041362 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044840 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043621 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049704 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037496 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6994 % / 1.8938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.319385 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.858917 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.294985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043102 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050003 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033402 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037490 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035933 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032207
|
|||
|
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= 0.342212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253653 6.902245
|
|||
|
2 0.320018 8.708123
|
|||
|
3 0.342210 9.312003
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.782862171521629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8155 % / 2.0973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.881423 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.362351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034479 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048880 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055213 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040452 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045519 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041789 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9941 % / 2.0588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.889623 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.391760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044134 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041760 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049832 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041396 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044874 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043644 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049729 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037522 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7002 % / 1.8953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.319354 |
|
|||
|
| 1 2 | 2 1 | 22 | | 0.858915 |
|
|||
|
| 1 2 | 3 1 | 23 | | 0.294975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043126 |
|
|||
|
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050018 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033426 |
|
|||
|
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037515 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035951 |
|
|||
|
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032221
|
|||
|
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= 0.320018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253678 6.902941
|
|||
|
2 0.320055 8.709142
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.805016900651495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1140 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8062 % / 2.0798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.881542 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.362412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034230 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048612 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055024 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040134 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045218 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041575 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9831 % / 2.0405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.889799 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.391740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043823 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041538 |
|
|||
|
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049615 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041065 |
|
|||
|
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044556 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043421 |
|
|||
|
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049506 |
|
|||
|
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037313 |
|
|||
|
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034777
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.253678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253756 6.905055
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -106.871315883430228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7794 % / 2.0309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 21 | | 0.881726 |
|
|||
|
| 1 2 | 2 1 | 22 | | -0.362924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033539 |
|
|||
|
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047853 |
|
|||
|
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054479 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039198 |
|
|||
|
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044375 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040930 |
|
|||
|
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033528
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2618
|
|||
|
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= 0.343995
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2554890480 6.9522106469
|
|||
|
2 0.3218938850 8.7591781805
|
|||
|
3 0.3460871066 9.4175092270
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.869582930957890
|
|||
|
@@ 3 2 -106.803178093934662
|
|||
|
@@ 3 3 -106.778984872397544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6180 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.866787 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.332133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093944 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071795 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101077 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110868 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059850 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064123 |
|
|||
|
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064558 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.875395 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.365193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066534 |
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088452 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097929 |
|
|||
|
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070841 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091004 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100062 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073995 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191590
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.287006 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.856586 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.278060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058639 |
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075158 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086270 |
|
|||
|
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067200 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087174 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106161 |
|
|||
|
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054975
|
|||
|
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= 0.346087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255485 6.952105
|
|||
|
2 0.321887 8.759002
|
|||
|
3 0.346085 9.417463
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.778986553701387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3047
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.866758 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.332112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093978 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071841 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101126 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110903 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059853 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064159 |
|
|||
|
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064605 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.875357 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.365194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066584 |
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088504 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097967 |
|
|||
|
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070890 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091056 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100099 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.074035 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191584
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.286985 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.856568 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.278050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058677 |
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075197 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086300 |
|
|||
|
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067237 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087210 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106190 |
|
|||
|
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192291
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054994
|
|||
|
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= 0.321887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255525 6.953192
|
|||
|
2 0.321940 8.760444
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.803131585190130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6837 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.867118 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.332226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093552 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071327 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100579 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110510 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059898 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.063735 |
|
|||
|
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064010 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.875755 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.365252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065944 |
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087823 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097503 |
|
|||
|
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070305 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090399 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099646 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073618 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057147
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255641 6.956351
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255641 6.956351
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -106.869430784858963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.867957 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.332705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092398 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.070026 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099191 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109514 |
|
|||
|
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060003 |
|
|||
|
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062684 |
|
|||
|
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.062424 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5202
|
|||
|
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= 0.339668
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2536619163 6.9024918630
|
|||
|
2 0.3200258895 8.7083474370
|
|||
|
3 0.3422116076 9.3120515367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.871410062702338
|
|||
|
@@ 3 2 -106.805046089446222
|
|||
|
@@ 3 3 -106.782860371326038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8147 % / 2.0950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.881423 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.362396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047795 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034443 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048849 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055192 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045481 |
|
|||
|
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040423 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9929 % / 2.0567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.889648 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.391751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044840 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049704 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044099 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041736 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049806 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037496 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035136 |
|
|||
|
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041362 |
|
|||
|
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6994 % / 1.8938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.319385 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.858917 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.294985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037490 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043552 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043102 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050003 |
|
|||
|
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033402 |
|
|||
|
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032207
|
|||
|
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= 0.342212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253653 6.902245
|
|||
|
2 0.320018 8.708123
|
|||
|
3 0.342210 9.312003
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.782862171521629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8155 % / 2.0973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.881423 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.362351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047819 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034479 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048880 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055213 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045519 |
|
|||
|
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040452 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9941 % / 2.0588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.889623 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.391760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044874 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049729 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044134 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041760 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049832 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037522 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035139 |
|
|||
|
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041396 |
|
|||
|
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7002 % / 1.8953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.319354 |
|
|||
|
| 1 3 | 2 1 | 24 | | 0.858915 |
|
|||
|
| 1 3 | 3 1 | 25 | | 0.294975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037515 |
|
|||
|
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043567 |
|
|||
|
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043126 |
|
|||
|
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050018 |
|
|||
|
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033426 |
|
|||
|
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032221
|
|||
|
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= 0.320018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253678 6.902941
|
|||
|
2 0.320055 8.709142
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.805016900651495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1140 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8062 % / 2.0798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.881542 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.362412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047612 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034230 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048612 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055024 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045218 |
|
|||
|
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040134 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9831 % / 2.0405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.889799 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.391740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044556 |
|
|||
|
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049506 |
|
|||
|
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043823 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041538 |
|
|||
|
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049615 |
|
|||
|
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037313 |
|
|||
|
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035143 |
|
|||
|
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041065 |
|
|||
|
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034777
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.253678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253756 6.905055
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -106.871315883430213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7794 % / 2.0309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 23 | | 0.881726 |
|
|||
|
| 1 3 | 2 1 | 24 | | -0.362924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047017 |
|
|||
|
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033539 |
|
|||
|
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047853 |
|
|||
|
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054479 |
|
|||
|
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044375 |
|
|||
|
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039198 |
|
|||
|
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033528
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2218
|
|||
|
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= 0.425338
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3236470934 8.8068854068
|
|||
|
2 0.3252561190 8.8506692220
|
|||
|
3 0.4262431826 11.5986670091
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.801424885574576
|
|||
|
@@ 4 2 -106.799815859924749
|
|||
|
@@ 4 3 -106.698828796349915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.621641 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.254092 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.621641 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.254092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068114 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068114 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.623117 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.252902 |
|
|||
|
| 3 2 | 1 1 | 9 | | -0.623117 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.252902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067053 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076804 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061983 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067035 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061983 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067035 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067053 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.261496 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.620480 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.261499 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.620488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 |
|
|||
|
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 |
|
|||
|
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 |
|
|||
|
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 |
|
|||
|
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 |
|
|||
|
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055907
|
|||
|
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= 0.426243
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323647 8.806874
|
|||
|
2 0.325255 8.850627
|
|||
|
3 0.426243 11.598671
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -106.698828648111927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.621641 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.254093 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.621641 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.254093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068113 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068113 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4504
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.623108 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.252899 |
|
|||
|
| 3 2 | 1 1 | 9 | | -0.623108 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.252899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067069 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076813 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061996 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067044 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061996 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067044 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067069 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.261499 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.620479 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.261502 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.620486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 |
|
|||
|
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 |
|
|||
|
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 |
|
|||
|
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 |
|
|||
|
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 |
|
|||
|
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055907
|
|||
|
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= 0.325255
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323723 8.808948
|
|||
|
2 0.325316 8.852290
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.799756299063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2493 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.622525 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.254214 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.622525 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.254214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066704 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076306 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060290 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065830 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060290 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065830 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066704 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192093
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.623956 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.253158 |
|
|||
|
| 3 2 | 1 1 | 9 | | -0.623956 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.253158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065585 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075789 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060356 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065909 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060356 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065909 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065585 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054789
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.323723
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323723 8.808940
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -106.801349375289206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.622529 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.254232 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.622529 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.254232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066683 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076292 |
|
|||
|
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060273 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065816 |
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060273 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065816 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066683 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055669
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4418
|
|||
|
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= 0.422229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3206313353 8.7248224553
|
|||
|
2 0.3247707907 8.8374627670
|
|||
|
3 0.4236747882 11.5287774428
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.804440643644114
|
|||
|
@@ 4 2 -106.800301188228616
|
|||
|
@@ 4 3 -106.701397190733402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5207 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5551 % / 1.9242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.630210 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.276978 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.630210 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.276978 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5907 % / 2.0200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | -0.639060 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.261901 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.639060 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.261901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6895 % / 1.9548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.286645 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.626882 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.286645 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.626881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032870 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 |
|
|||
|
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032870 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197338
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032523
|
|||
|
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= 0.423675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320642 8.725116
|
|||
|
2 0.324782 8.837757
|
|||
|
3 0.423686 11.529070
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -106.701386445348518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5207 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5551 % / 1.9242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.630205 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.276991 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.630205 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.276991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5907 % / 2.0200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | -0.639060 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.261901 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.639060 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.261901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6895 % / 1.9548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.286661 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.626875 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.286661 |
|
|||
|
| 3 2 | 2 1 | 10 | | 0.626874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032871 |
|
|||
|
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 |
|
|||
|
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032871 |
|
|||
|
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197338
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032523
|
|||
|
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= 0.324782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320651 8.725346
|
|||
|
2 0.324817 8.838708
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.800255444717550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5346 % / 1.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.630480 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.277078 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.630480 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.277078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032987 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038193 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032545 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032545 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032987 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4754 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5685 % / 1.9561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2137
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | -0.639429 |
|
|||
|
| 2 3 | 2 1 | 15 | | 0.261828 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.639429 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.261828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034236 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039210 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033169 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033169 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034236 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031778
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.320651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320648 8.725264
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -106.804424429046378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5338 % / 1.8586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 14 | | 0.630493 |
|
|||
|
| 2 3 | 2 1 | 15 | | -0.277080 |
|
|||
|
| 3 2 | 1 1 | 9 | | 0.630493 |
|
|||
|
| 3 2 | 2 1 | 10 | | -0.277080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032953 |
|
|||
|
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038171 |
|
|||
|
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032526 |
|
|||
|
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032526 |
|
|||
|
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032953 |
|
|||
|
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197593
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030935
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
Total MP2 energy: -107.1216691322
|
|||
|
Total CC2 energy: -107.1253273189
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2147578 | 5.84386 | 47133.897 | 92.38 |
|
|||
|
| ^1A1 | 2 | 0.2965385 | 8.06922 | 65082.680 | 93.36 |
|
|||
|
| ^1A1 | 3 | 0.3039309 | 8.27038 | 66705.120 | 92.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2139684 | 5.82238 | 46960.628 | 96.90 |
|
|||
|
| ^3A1 | 2 | 0.2895170 | 7.87816 | 63541.647 | 97.78 |
|
|||
|
| ^3A1 | 3 | 0.2944813 | 8.01324 | 64631.173 | 97.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 |
|
|||
|
| ^1B1 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 |
|
|||
|
| ^1B1 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 |
|
|||
|
| ^3B1 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 |
|
|||
|
| ^3B1 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 |
|
|||
|
| ^1B2 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 |
|
|||
|
| ^1B2 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 |
|
|||
|
| ^3B2 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 |
|
|||
|
| ^3B2 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2965393 | 8.06925 | 65082.864 | 92.77 |
|
|||
|
| ^1A2 | 2 | 0.2980169 | 8.10945 | 65407.150 | 93.08 |
|
|||
|
| ^1A2 | 3 | 0.3999275 | 10.88258 | 87773.930 | 93.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2944816 | 8.01325 | 64631.238 | 97.62 |
|
|||
|
| ^3A2 | 2 | 0.2974674 | 8.09450 | 65286.540 | 97.47 |
|
|||
|
| ^3A2 | 3 | 0.3973675 | 10.81292 | 87212.077 | 97.59 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -106.9105694815
|
|||
|
2 ^1A1 -106.8287888086
|
|||
|
3 ^1A1 -106.8213964272
|
|||
|
1 ^3A1 -106.9113589522
|
|||
|
2 ^3A1 -106.8358102721
|
|||
|
3 ^3A1 -106.8308460222
|
|||
|
1 ^1B1 -106.8993428953
|
|||
|
2 ^1B1 -106.8385396569
|
|||
|
3 ^1B1 -106.8085949085
|
|||
|
1 ^3B1 -106.9000101123
|
|||
|
2 ^3B1 -106.8397813412
|
|||
|
3 ^3B1 -106.8119714789
|
|||
|
1 ^1B2 -106.8993428953
|
|||
|
2 ^1B2 -106.8385396569
|
|||
|
3 ^1B2 -106.8085949085
|
|||
|
1 ^3B2 -106.9000101123
|
|||
|
2 ^3B2 -106.8397813412
|
|||
|
3 ^3B2 -106.8119714789
|
|||
|
1 ^1A2 -106.8287879695
|
|||
|
2 ^1A2 -106.8273104143
|
|||
|
3 ^1A2 -106.7253998615
|
|||
|
1 ^3A2 -106.8308457296
|
|||
|
2 ^3A2 -106.8278599540
|
|||
|
3 ^3A2 -106.7279598535
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
Total RSTAR energy: -107.1253273189
|
|||
|
Total CCSD energy: -107.1216425544
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2544615 | 6.92425 | 55847.834 | 95.48 |
|
|||
|
| ^1A1 | 2 | 0.3224055 | 8.77310 | 70759.825 | 95.52 |
|
|||
|
| ^1A1 | 3 | 0.3390014 | 9.22470 | 74402.210 | 95.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2526657 | 6.87538 | 55453.706 | 98.36 |
|
|||
|
| ^3A1 | 2 | 0.3112910 | 8.47066 | 68320.485 | 98.73 |
|
|||
|
| ^3A1 | 3 | 0.3184537 | 8.66557 | 69892.511 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 |
|
|||
|
| ^1B1 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 |
|
|||
|
| ^1B1 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 |
|
|||
|
| ^3B1 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 |
|
|||
|
| ^3B1 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 |
|
|||
|
| ^1B2 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 |
|
|||
|
| ^1B2 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 |
|
|||
|
| ^3B2 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 |
|
|||
|
| ^3B2 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3224056 | 8.77310 | 70759.843 | 95.21 |
|
|||
|
| ^1A2 | 2 | 0.3238464 | 8.81231 | 71076.072 | 95.49 |
|
|||
|
| ^1A2 | 3 | 0.4253382 | 11.57404 | 93350.946 | 95.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3184489 | 8.66544 | 69891.462 | 98.61 |
|
|||
|
| ^3A2 | 2 | 0.3231777 | 8.79411 | 70929.311 | 98.53 |
|
|||
|
| ^3A2 | 3 | 0.4222295 | 11.48945 | 92668.659 | 98.54 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -106.8671810965
|
|||
|
2 ^1A1 -106.7992370672
|
|||
|
3 ^1A1 -106.7826411412
|
|||
|
1 ^3A1 -106.8689768770
|
|||
|
2 ^3A1 -106.8103515193
|
|||
|
3 ^3A1 -106.8031888407
|
|||
|
1 ^1B1 -106.8659404151
|
|||
|
2 ^1B1 -106.7988019708
|
|||
|
3 ^1B1 -106.7776471346
|
|||
|
1 ^3B1 -106.8688258168
|
|||
|
2 ^3B1 -106.8013372758
|
|||
|
3 ^3B1 -106.7819750110
|
|||
|
1 ^1B2 -106.8659404151
|
|||
|
2 ^1B2 -106.7988019708
|
|||
|
3 ^1B2 -106.7776471346
|
|||
|
1 ^3B2 -106.8688258168
|
|||
|
2 ^3B2 -106.8013372758
|
|||
|
3 ^3B2 -106.7819750110
|
|||
|
1 ^1A2 -106.7992369841
|
|||
|
2 ^1A2 -106.7977961402
|
|||
|
3 ^1A2 -106.6963043459
|
|||
|
1 ^3A2 -106.8031936214
|
|||
|
2 ^3A2 -106.7984648317
|
|||
|
3 ^3A2 -106.6994130743
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9094788039
|
|||
|
Total RSTAR energy: -107.1216425544
|
|||
|
Total CC3 energy: -107.1250719790
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2517843 | 6.85140 | 55260.275 | 91.44 |
|
|||
|
| ^1A1 | 2 | 0.3237217 | 8.80892 | 71048.700 | 92.84 |
|
|||
|
| ^1A1 | 3 | 0.3384505 | 9.20971 | 74281.304 | 91.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2504078 | 6.81394 | 54958.155 | 96.50 |
|
|||
|
| ^3A1 | 2 | 0.3143916 | 8.55503 | 69000.975 | 97.81 |
|
|||
|
| ^3A1 | 3 | 0.3206617 | 8.72565 | 70377.106 | 97.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 |
|
|||
|
| ^1B1 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 |
|
|||
|
| ^1B1 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 |
|
|||
|
| ^3B1 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 |
|
|||
|
| ^3B1 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 |
|
|||
|
| ^1B2 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 |
|
|||
|
| ^1B2 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 |
|
|||
|
| ^3B2 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 |
|
|||
|
| ^3B2 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3237226 | 8.80894 | 71048.898 | 92.25 |
|
|||
|
| ^1A2 | 2 | 0.3253157 | 8.85229 | 71398.538 | 92.50 |
|
|||
|
| ^1A2 | 3 | 0.4262433 | 11.59867 | 93549.597 | 92.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3206475 | 8.72526 | 70374.002 | 97.61 |
|
|||
|
| ^3A2 | 2 | 0.3248165 | 8.83871 | 71288.988 | 97.48 |
|
|||
|
| ^3A2 | 3 | 0.4236855 | 11.52907 | 92988.225 | 97.36 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -106.8732876382
|
|||
|
2 ^1A1 -106.8013502777
|
|||
|
3 ^1A1 -106.7866214528
|
|||
|
1 ^3A1 -106.8746641995
|
|||
|
2 ^3A1 -106.8106803995
|
|||
|
3 ^3A1 -106.8044102874
|
|||
|
1 ^1B1 -106.8694307849
|
|||
|
2 ^1B1 -106.8031315852
|
|||
|
3 ^1B1 -106.7789865537
|
|||
|
1 ^3B1 -106.8713158834
|
|||
|
2 ^3B1 -106.8050169007
|
|||
|
3 ^3B1 -106.7828621715
|
|||
|
1 ^1B2 -106.8694307849
|
|||
|
2 ^1B2 -106.8031315852
|
|||
|
3 ^1B2 -106.7789865537
|
|||
|
1 ^3B2 -106.8713158834
|
|||
|
2 ^3B2 -106.8050169007
|
|||
|
3 ^3B2 -106.7828621715
|
|||
|
1 ^1A2 -106.8013493753
|
|||
|
2 ^1A2 -106.7997562991
|
|||
|
3 ^1A2 -106.6988286481
|
|||
|
1 ^3A2 -106.8044244290
|
|||
|
2 ^3A2 -106.8002554447
|
|||
|
3 ^3A2 -106.7013864453
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1004.462 138.689
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:43:21 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 16 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 19 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:43:21 2019
|
|||
|
Host name : nazare079.cluster
|