8389 lines
351 KiB
Plaintext
8389 lines
351 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:26:01 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/LIH/TZ-FC
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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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.FREEZE
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1 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 3.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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3 : 0.00000000 0.00000000 -0.37681195 Isotope 1
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1 : 0.00000000 0.00000000 2.62318805 Isotope 1
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|
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The following elements were found: X Y
|
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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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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|
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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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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
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
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B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
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|
|||
|
Li 7.016005
|
|||
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H 1.007825
|
|||
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|
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Total mass: 8.023830 amu
|
|||
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Natural abundance: 92.486 %
|
|||
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|
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|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
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Basis set used is "cc-pVTZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
|||
|
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 65 50
|
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3768119464
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.587532 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.587532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.220946 0.000000 1.000000 0.000000
|
|||
|
IC 2.220946 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 227551.20 MHz ( 7.590291 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 1.49275221 3.79419743 12.65608032
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.27 seconds
|
|||
|
Total CPU time used in HERMIT: 0.29 seconds
|
|||
|
Total wall time used in HERMIT: 0.06 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.483663 -0.580636 -0.169554 -0.070147
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:01 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 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -7.93916417739 7.14D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.963196
|
|||
|
@ MULPOP Li 0.65; H -0.65;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98325828004 1.53D-01 -4.41D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.993591
|
|||
|
@ MULPOP Li 0.46; H -0.46;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98663508434 2.31D-02 -3.38D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999029
|
|||
|
@ MULPOP Li 0.36; H -0.36;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98675076659 3.11D-03 -1.16D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999451
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98675427998 5.36D-04 -3.51D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999395
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98675442136 1.40D-04 -1.41D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999386
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98675443309 3.20D-05 -1.17D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999383
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98675443373 1.96D-06 -6.41D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999382
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98675443373 2.57D-07 -1.50D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.986754433728 2.57D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44478320 -0.30178834 -0.00085042 0.07258291 0.10338076
|
|||
|
0.19065724 0.22874267 0.29881914 0.38622173 0.41760932
|
|||
|
0.57687779 0.72172722 0.77800061 0.82937165 0.91976246
|
|||
|
1.07983173 1.34819947 1.63088714 2.63008642 3.69225064
|
|||
|
3.88497160 4.63060285
|
|||
|
|
|||
|
2 B1 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
|
|||
|
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
|
|||
|
4.38338320
|
|||
|
|
|||
|
3 B2 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
|
|||
|
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
|
|||
|
4.38338320
|
|||
|
|
|||
|
4 A2 0.22874267 0.72172722 0.77800061 3.69225064
|
|||
|
|
|||
|
E(LUMO) : -0.00085042 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30178834 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30093792 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.175 0.024
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.986754433728
|
|||
|
@ Nuclear repulsion: 1.000000000000
|
|||
|
@ Electronic energy: -8.986754433728
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000257389
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:01 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 0.9963 -0.0069 0.0252 0.0039 -0.0679 -0.0525 -0.0000
|
|||
|
2 Li :s -0.0141 0.6644 -0.2262 -0.1468 -0.9989 -0.6331 -0.0000
|
|||
|
3 Li :s -0.0039 -0.0947 0.3913 0.2401 -1.2196 -0.6020 0.0000
|
|||
|
4 Li :s 0.0079 -0.2377 -1.0034 -0.4566 3.0492 0.9512 0.0000
|
|||
|
5 Li :pz -0.0963 0.6300 0.3685 0.0989 0.4027 0.2377 0.0000
|
|||
|
6 Li :pz 0.0467 -0.2445 -0.0766 1.1531 0.4148 -1.2958 0.0000
|
|||
|
7 Li :pz 0.0376 -0.2251 0.3551 -1.4524 -0.3721 0.4166 -0.0000
|
|||
|
8 Li :dxx 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 0.1192
|
|||
|
9 Li :dyy 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 -0.1192
|
|||
|
10 Li :dzz -0.0054 0.0113 -0.0178 -0.0417 0.1020 -0.0495 -0.0000
|
|||
|
11 Li :dxx 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 -0.5805
|
|||
|
12 Li :dyy 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 0.5805
|
|||
|
13 Li :dzz 0.0004 -0.0043 0.0202 0.1317 -0.3595 0.3675 0.0000
|
|||
|
14 Li :fxxz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 0.0236
|
|||
|
15 Li :fyyz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 -0.0236
|
|||
|
16 Li :fzzz 0.0002 -0.0001 0.0013 -0.0355 -0.0012 0.0446 0.0000
|
|||
|
17 H :s -0.0037 0.7128 0.1170 0.1888 -0.0736 0.3143 0.0000
|
|||
|
18 H :s 0.0231 -0.0731 -0.0056 0.0097 0.0513 -0.2359 0.0000
|
|||
|
19 H :s 0.0063 0.0443 0.0435 -0.1709 -0.1709 0.3649 -0.0000
|
|||
|
21 H :pz -0.0083 -0.0104 -0.0015 -0.0290 0.0444 -0.0429 0.0000
|
|||
|
24 H :dzz -0.0003 0.0015 0.0001 0.0006 -0.0046 0.0159 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0081 0.1420 0.0738 0.0855 0.0000
|
|||
|
2 Li :s 0.2077 -0.1746 -0.4334 -0.0549 0.0000
|
|||
|
3 Li :s 2.2241 1.9512 -1.8230 1.1978 0.0000
|
|||
|
4 Li :s 0.0059 -1.6307 -1.0768 -0.1347 -0.0000
|
|||
|
5 Li :pz -1.4194 2.1116 -2.7950 -0.3378 0.0000
|
|||
|
6 Li :pz 4.9083 -0.1664 0.4626 1.6235 0.0000
|
|||
|
7 Li :pz -0.3512 -0.7410 0.8549 -0.0178 -0.0000
|
|||
|
8 Li :dxx 0.0727 -0.1549 -0.1528 -0.3425 0.6178
|
|||
|
9 Li :dyy 0.0727 -0.1549 -0.1528 -0.3425 -0.6178
|
|||
|
10 Li :dzz -0.1248 -0.4118 -0.1406 0.4177 -0.0000
|
|||
|
11 Li :dxx -0.3630 0.3963 0.6134 0.2543 -0.3989
|
|||
|
12 Li :dyy -0.3630 0.3963 0.6134 0.2543 0.3989
|
|||
|
13 Li :dzz 1.2821 1.4405 -0.4439 0.1358 0.0000
|
|||
|
14 Li :fxxz -0.0895 0.1237 -0.1386 -0.0402 -0.2681
|
|||
|
15 Li :fyyz -0.0895 0.1237 -0.1386 -0.0402 0.2681
|
|||
|
16 Li :fzzz -0.0708 0.0975 -0.1666 -0.0206 -0.0000
|
|||
|
17 H :s -0.4330 -0.3189 0.2581 -0.0009 -0.0000
|
|||
|
18 H :s 0.5829 0.4911 -0.6674 1.2976 0.0000
|
|||
|
19 H :s -4.3533 -3.0095 4.2764 -2.9355 -0.0000
|
|||
|
20 H :pz 0.0004 0.0013 0.0309 -0.0254 -0.0000
|
|||
|
21 H :pz 0.0008 -0.0829 -0.1009 0.2374 -0.0000
|
|||
|
22 H :dxx -0.0184 -0.0182 0.0351 -0.0544 0.0026
|
|||
|
23 H :dyy -0.0184 -0.0182 0.0351 -0.0544 -0.0026
|
|||
|
24 H :dzz -0.0196 -0.0090 0.0257 -0.0637 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
|
|||
|
2 Li :px -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
|
|||
|
3 Li :px 0.9768 -1.2858 -0.2028 0.6305 0.0558 -0.0000 0.0378
|
|||
|
4 Li :dxz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
|
|||
|
5 Li :dxz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
|
|||
|
6 Li :fxxx 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
|
|||
|
7 Li :fxyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
|
|||
|
8 Li :fxzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
|
|||
|
9 H :px 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
|
|||
|
10 H :px 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
|
|||
|
11 H :dxz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.8754 -0.7161 -0.6457
|
|||
|
2 Li :px 1.5939 0.4619 0.4139
|
|||
|
3 Li :px 2.6773 0.2562 0.2247
|
|||
|
4 Li :dxz 0.0192 -0.8194 -0.3197
|
|||
|
5 Li :dxz 0.0110 -0.0377 0.1734
|
|||
|
6 Li :fxxx 0.4312 0.0628 0.0226
|
|||
|
7 Li :fxyy 0.4312 0.0628 0.0226
|
|||
|
8 Li :fxzz 0.4451 -0.5979 -0.0905
|
|||
|
9 H :px 0.0040 -0.1309 0.3778
|
|||
|
10 H :px -0.0398 1.6861 -0.0077
|
|||
|
11 H :dxz 0.0079 -0.0040 -0.9792
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
|
|||
|
2 Li :py -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
|
|||
|
3 Li :py 0.9768 -1.2858 -0.2028 0.6305 0.0558 0.0000 0.0378
|
|||
|
4 Li :dyz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
|
|||
|
5 Li :dyz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
|
|||
|
6 Li :fxxy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
|
|||
|
7 Li :fyyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
|
|||
|
8 Li :fyzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
|
|||
|
9 H :py 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
|
|||
|
10 H :py 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
|
|||
|
11 H :dyz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.8754 -0.7161 -0.6457
|
|||
|
2 Li :py 1.5939 0.4619 0.4139
|
|||
|
3 Li :py 2.6773 0.2562 0.2247
|
|||
|
4 Li :dyz 0.0192 -0.8194 -0.3197
|
|||
|
5 Li :dyz 0.0110 -0.0377 0.1734
|
|||
|
6 Li :fxxy 0.4312 0.0628 0.0226
|
|||
|
7 Li :fyyy 0.4312 0.0628 0.0226
|
|||
|
8 Li :fyzz 0.4451 -0.5979 -0.0905
|
|||
|
9 H :py 0.0040 -0.1309 0.3778
|
|||
|
10 H :py -0.0398 1.6861 -0.0077
|
|||
|
11 H :dyz 0.0079 -0.0040 -0.9792
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2384 -1.2357 -0.7718 -0.0850
|
|||
|
2 Li :dxy 1.1611 0.7977 0.4417 0.0118
|
|||
|
3 Li :fxyz -0.0472 0.5361 -0.8444 -0.1561
|
|||
|
4 H :dxy 0.0012 -0.0053 0.0063 1.0162
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.23 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:01 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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4448
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0143221447985056
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0143187298121639
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0144192677359527
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0144250912221633
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0144233590784886
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0144240212195648
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0144241036460642
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0144240840477270
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0144240850363815
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.014424085036
|
|||
|
Final 2-norm of the CC vector function: 1.80119482D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
|
|||
|
Total MP2 energy: -8.0143221448
|
|||
|
|
|||
|
Total CC2 energy: -8.0144240850
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1427179018 3.8835516606
|
|||
|
2 0.2399775263 6.5301206691
|
|||
|
3 0.2579967140 7.0204477091
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.871706183195581
|
|||
|
@@ 1 2 -7.774446558765185
|
|||
|
@@ 1 3 -7.756427371054647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.912938 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.203932 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.265248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091768 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110989 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078078 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.048197 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.860214 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.460767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056332 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.090713 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.073886 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052411 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.052126 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.341381 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.403687 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.806920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041619 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.097882 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.046117 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081213 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.043014 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069362 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.049908 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041171
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1234805133 3.3600756885
|
|||
|
2 0.2146508528 5.8409468264
|
|||
|
3 0.2550082260 6.9391268156
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.890943571784232
|
|||
|
@@ 1 2 -7.799773232242144
|
|||
|
@@ 1 3 -7.759415858990421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.865272 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.360245 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.236890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029330 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031239 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020640 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.282758 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.772465 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.477264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047633 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.020082 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019785 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.018581 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.019103 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028976 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.017536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199319
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.390597 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.289161 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.784396 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.325141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045365 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.028775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029292 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042603 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033234 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.021092 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198990
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020077
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1784649885 4.8562793703
|
|||
|
2 0.2633515777 7.1661609635
|
|||
|
3 0.3420485245 9.3076138180
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.835959096529828
|
|||
|
@@ 2 2 -7.751072507321740
|
|||
|
@@ 2 3 -7.672375560558927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.840518 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.470091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.489805 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.822250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.966500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039451
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1621578110 4.4125384988
|
|||
|
2 0.2563753891 6.9763292149
|
|||
|
3 0.3182327176 8.6595527465
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.852266273998113
|
|||
|
@@ 2 2 -7.758048695932832
|
|||
|
@@ 2 3 -7.696191367446401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.774747 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.542414 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.279358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.613090 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.723472 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.225726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2473 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.347457 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.917528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017351
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1784649885 4.8562793703
|
|||
|
2 0.2633515777 7.1661609635
|
|||
|
3 0.3420485245 9.3076138180
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.835959096529826
|
|||
|
@@ 3 2 -7.751072507321740
|
|||
|
@@ 3 3 -7.672375560558929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.840518 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.470091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.489805 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.822250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.966500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039451
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1621578110 4.4125384988
|
|||
|
2 0.2563753891 6.9763292149
|
|||
|
3 0.3182327176 8.6595527465
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.852266273998112
|
|||
|
@@ 3 2 -7.758048695932831
|
|||
|
@@ 3 3 -7.696191367446401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.774747 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.542414 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.279358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.613090 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.723472 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.225726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2473 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.347457 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.917528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017351
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3369430177 9.1686859122
|
|||
|
2 0.6725593522 18.3012709354
|
|||
|
3 0.7584734002 20.6391111054
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.677481067309603
|
|||
|
@@ 4 2 -7.341864732884451
|
|||
|
@@ 4 3 -7.255950684854458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.973615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.092192 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.098529 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.091384 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.052976 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.078088 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.027248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.9912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.0088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.053947 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.192432 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.173120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.679421 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.679417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192882
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.214
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.225
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3377160404 9.1897209296
|
|||
|
2 0.6722901446 18.2939454241
|
|||
|
3 0.7593897481 20.6640461994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.676708044622337
|
|||
|
@@ 4 2 -7.342133940481533
|
|||
|
@@ 4 3 -7.255034336981872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.992191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.039175 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.044707 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037057 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.026547 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.039308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4037 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 95.5963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.164583 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.129961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.691239 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.691245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195547
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0144240850363815
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0198367804070099
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0225385128423046
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0226222375250096
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0226718976449209
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0226737115398006
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0226735825701532
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0226749403034994
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0226755758496058
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0226754625133765
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0226754176051802
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0226754107673148
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.022675410767
|
|||
|
Final 2-norm of the CC vector function: 6.78009107D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
|
|||
|
Total RSTAR energy: -8.0144240850
|
|||
|
|
|||
|
Total CCSD energy: -8.0226754108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
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 0.1339145962 3.6440015293
|
|||
|
2 0.2320265664 6.3137640446
|
|||
|
3 0.2520371684 6.8582802250
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888760814539407
|
|||
|
@@ 1 2 -7.790648844390861
|
|||
|
@@ 1 3 -7.770638242348982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.882380 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.210847 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.261147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.828637 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.464767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.350793 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.403693 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.776106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057821
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
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 0.1204709698 3.2781818441
|
|||
|
2 0.2114519458 5.7539001383
|
|||
|
3 0.2494585021 6.7881111457
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.902204441014734
|
|||
|
@@ 1 2 -7.811223464996743
|
|||
|
@@ 1 3 -7.773216908643126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.872426 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.338268 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.207770 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.219184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.225741 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.784895 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.482235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.391954 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.318777 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.779187 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.295604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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 0.1699052231 4.6233563058
|
|||
|
2 0.2565844161 6.9820171277
|
|||
|
3 0.3330090062 9.0616360131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.852770187640885
|
|||
|
@@ 2 2 -7.766090994706262
|
|||
|
@@ 2 3 -7.689666404566470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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 0.1564473231 4.2571482175
|
|||
|
2 0.2509020581 6.8273923031
|
|||
|
3 0.3120742755 8.4919730126
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.866228087665672
|
|||
|
@@ 2 2 -7.771773352629165
|
|||
|
@@ 2 3 -7.710601135269257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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 0.1699052231 4.6233563058
|
|||
|
2 0.2565844161 6.9820171277
|
|||
|
3 0.3330090062 9.0616360131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.852770187640884
|
|||
|
@@ 3 2 -7.766090994706266
|
|||
|
@@ 3 3 -7.689666404566468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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 0.1564473231 4.2571482175
|
|||
|
2 0.2509020581 6.8273923031
|
|||
|
3 0.3120742755 8.4919730126
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.866228087665670
|
|||
|
@@ 3 2 -7.771773352629168
|
|||
|
@@ 3 3 -7.710601135269258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
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 0.3290616478 8.9542229280
|
|||
|
2 0.5693009427 15.4914666828
|
|||
|
3 0.6883872891 18.7319710076
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.693613762932303
|
|||
|
@@ 4 2 -7.453374468070603
|
|||
|
@@ 4 3 -7.334288121715828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.948742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.029665 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.107863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9084
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.057477 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.175605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196497
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
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 0.3289466487 8.9510936419
|
|||
|
2 0.5621282556 15.2962879372
|
|||
|
3 0.6702195679 18.2376021666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.693728762083786
|
|||
|
@@ 4 2 -7.460547155212654
|
|||
|
@@ 4 3 -7.352455842887835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.984991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9289
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5472 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.016886 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.051084 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.050758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199452
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0226754107673148
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0226754183726943
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.022675418373
|
|||
|
Final 2-norm of the CC vector function: 2.46966752D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
|
|||
|
Total RSTAR energy: -8.0226754108
|
|||
|
|
|||
|
Total CC3 energy: -8.0226754184
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
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= 0.252037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1339146115 3.6440019460
|
|||
|
2 0.2320265659 6.3137640310
|
|||
|
3 0.2520371725 6.8582803369
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888760806832263
|
|||
|
@@ 1 2 -7.790648852496857
|
|||
|
@@ 1 3 -7.770638245841222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.882380 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.210847 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.261148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.828636 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.464767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.350793 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.403693 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.776106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057821
|
|||
|
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= 0.252037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133915 3.644002
|
|||
|
2 0.232027 6.313764
|
|||
|
3 0.252037 6.858280
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.770638245841221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.882380 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.210847 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.261148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.828636 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.464767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.350793 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.403693 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.776106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057821
|
|||
|
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= 0.232027
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133915 3.644002
|
|||
|
2 0.232027 6.313764
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.790648852496857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.882380 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.210847 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.261148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.828636 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.464767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057487
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133915 3.644002
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.888760806832263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.882380 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.210847 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.261148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061468
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
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= 0.249459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1204709648 3.2781817087
|
|||
|
2 0.2114519587 5.7539004897
|
|||
|
3 0.2494585080 6.7881113051
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.902204453595474
|
|||
|
@@ 1 2 -7.811223459688013
|
|||
|
@@ 1 3 -7.773216910392447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.872426 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.338268 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.207770 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.219184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.225741 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.784895 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.482235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.391954 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.318777 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.779187 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.295604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029505
|
|||
|
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= 0.249459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120471 3.278182
|
|||
|
2 0.211452 5.753900
|
|||
|
3 0.249459 6.788111
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.773216910392446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.872426 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.338268 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.207770 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.219184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.225741 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.784895 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.482235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.391954 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.318777 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.779187 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.295604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029505
|
|||
|
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= 0.211452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120471 3.278182
|
|||
|
2 0.211452 5.753900
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.811223459688013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.872426 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.338268 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.207770 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.219184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.225741 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.784895 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.482235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025212
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.120471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120471 3.278182
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.902204453595474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.872426 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.338268 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.207770 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.219184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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= 0.333009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1699052268 4.6233564063
|
|||
|
2 0.2565844196 6.9820172231
|
|||
|
3 0.3330090087 9.0616360824
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.852770191552212
|
|||
|
@@ 2 2 -7.766090998805292
|
|||
|
@@ 2 3 -7.689666409625339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
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= 0.333009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
2 0.256584 6.982017
|
|||
|
3 0.333009 9.061636
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.689666409625339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
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= 0.256584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
2 0.256584 6.982017
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.766090998805292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.852770191552212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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= 0.312074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1564473293 4.2571483857
|
|||
|
2 0.2509020640 6.8273924636
|
|||
|
3 0.3120742836 8.4919732344
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.866228089089431
|
|||
|
@@ 2 2 -7.771773354334700
|
|||
|
@@ 2 3 -7.710601134724154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
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= 0.312074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
2 0.250902 6.827392
|
|||
|
3 0.312074 8.491973
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.710601134724154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
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= 0.250902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
2 0.250902 6.827392
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.771773354334700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.866228089089431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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= 0.333009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1699052268 4.6233564063
|
|||
|
2 0.2565844196 6.9820172231
|
|||
|
3 0.3330090087 9.0616360824
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.852770191552212
|
|||
|
@@ 3 2 -7.766090998805292
|
|||
|
@@ 3 3 -7.689666409625338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
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= 0.333009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
2 0.256584 6.982017
|
|||
|
3 0.333009 9.061636
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.689666409625338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.936307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060270
|
|||
|
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= 0.256584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
2 0.256584 6.982017
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.766090998805292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.501580 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.786713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059988
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169905 4.623356
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.852770191552212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.806761 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.472440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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= 0.312074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1564473293 4.2571483857
|
|||
|
2 0.2509020640 6.8273924636
|
|||
|
3 0.3120742836 8.4919732344
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.866228089089431
|
|||
|
@@ 3 2 -7.771773354334701
|
|||
|
@@ 3 3 -7.710601134724154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
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= 0.312074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
2 0.250902 6.827392
|
|||
|
3 0.312074 8.491973
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.710601134724154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.314561 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.923219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028061
|
|||
|
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= 0.250902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
2 0.250902 6.827392
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.771773354334701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.604607 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.727303 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.207832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029363
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156447 4.257148
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.866228089089431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.773287 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.541273 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.265806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
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= 0.688387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3290616513 8.9542230211
|
|||
|
2 0.5693009502 15.4914668883
|
|||
|
3 0.6883872965 18.7319712091
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.693613767117244
|
|||
|
@@ 4 2 -7.453374468123636
|
|||
|
@@ 4 3 -7.334288121917461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.948742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.029665 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.107863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9084
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.057477 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.175605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196497
|
|||
|
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= 0.688387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329062 8.954223
|
|||
|
2 0.569301 15.491467
|
|||
|
3 0.688387 18.731971
|
|||
|
|
|||
|
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 -7.334288121917460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.948742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.029665 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.107863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9084
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.057477 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.175605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196497
|
|||
|
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= 0.569301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329062 8.954223
|
|||
|
2 0.569301 15.491467
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.453374468123636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.948742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.029665 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.107863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9084
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198727
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.329062
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329062 8.954223
|
|||
|
|
|||
|
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 -7.693613767117244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.948742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061260
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
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= 0.670220
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3289466556 8.9510938306
|
|||
|
2 0.5621282632 15.2962881441
|
|||
|
3 0.6702195755 18.2376023741
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.693728762756352
|
|||
|
@@ 4 2 -7.460547155212618
|
|||
|
@@ 4 3 -7.352455842867565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.984991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9289
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5472 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.016886 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.051084 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.050758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199452
|
|||
|
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= 0.670220
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328947 8.951094
|
|||
|
2 0.562128 15.296288
|
|||
|
3 0.670220 18.237602
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.352455842867565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.984991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9289
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5472 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.016886 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.051084 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.050758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199452
|
|||
|
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= 0.562128
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328947 8.951094
|
|||
|
2 0.562128 15.296288
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.460547155212617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.984991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9289
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.328947
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328947 8.951094
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.693728762756353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.984991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030016
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
Total MP2 energy: -8.0143221448
|
|||
|
Total CC2 energy: -8.0144240850
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1427179 | 3.88355 | 31322.959 | 95.84 |
|
|||
|
| ^1A1 | 2 | 0.2399775 | 6.53012 | 52668.979 | 96.45 |
|
|||
|
| ^1A1 | 3 | 0.2579967 | 7.02045 | 56623.733 | 95.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1234805 | 3.36008 | 27100.840 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2146509 | 5.84095 | 47110.416 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2550082 | 6.93913 | 55967.836 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 |
|
|||
|
| ^1B1 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 |
|
|||
|
| ^1B1 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 |
|
|||
|
| ^3B1 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 |
|
|||
|
| ^3B1 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 |
|
|||
|
| ^1B2 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 |
|
|||
|
| ^1B2 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 |
|
|||
|
| ^3B2 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 |
|
|||
|
| ^3B2 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3369430 | 9.16869 | 73950.444 | 95.37 |
|
|||
|
| ^1A2 | 2 | 0.6725594 | 18.30127 | 147609.715 | 0.08 |
|
|||
|
| ^1A2 | 3 | 0.7584734 | 20.63911 | 166465.668 | 6.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3377160 | 9.18972 | 74120.103 | 99.19 |
|
|||
|
| ^3A2 | 2 | 0.6722901 | 18.29395 | 147550.630 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7593897 | 20.66405 | 166666.783 | 4.40 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8717061832
|
|||
|
2 ^1A1 -7.7744465588
|
|||
|
3 ^1A1 -7.7564273711
|
|||
|
1 ^3A1 -7.8909435718
|
|||
|
2 ^3A1 -7.7997732322
|
|||
|
3 ^3A1 -7.7594158590
|
|||
|
1 ^1B1 -7.8359590965
|
|||
|
2 ^1B1 -7.7510725073
|
|||
|
3 ^1B1 -7.6723755606
|
|||
|
1 ^3B1 -7.8522662740
|
|||
|
2 ^3B1 -7.7580486959
|
|||
|
3 ^3B1 -7.6961913674
|
|||
|
1 ^1B2 -7.8359590965
|
|||
|
2 ^1B2 -7.7510725073
|
|||
|
3 ^1B2 -7.6723755606
|
|||
|
1 ^3B2 -7.8522662740
|
|||
|
2 ^3B2 -7.7580486959
|
|||
|
3 ^3B2 -7.6961913674
|
|||
|
1 ^1A2 -7.6774810673
|
|||
|
2 ^1A2 -7.3418647329
|
|||
|
3 ^1A2 -7.2559506849
|
|||
|
1 ^3A2 -7.6767080446
|
|||
|
2 ^3A2 -7.3421339405
|
|||
|
3 ^3A2 -7.2550343370
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
Total RSTAR energy: -8.0144240850
|
|||
|
Total CCSD energy: -8.0226754108
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.856 | 90.55 |
|
|||
|
| ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 |
|
|||
|
| ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.764 | 91.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.321 | 98.69 |
|
|||
|
| ^3A1 | 2 | 0.2114519 | 5.75390 | 46408.337 | 98.41 |
|
|||
|
| ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.812 | 97.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 |
|
|||
|
| ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
|
|||
|
| ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 |
|
|||
|
| ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 |
|
|||
|
| ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 |
|
|||
|
| ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
|
|||
|
| ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 |
|
|||
|
| ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 |
|
|||
|
| ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3290616 | 8.95422 | 72220.683 | 90.62 |
|
|||
|
| ^1A2 | 2 | 0.5693009 | 15.49147 | 124947.113 | 1.27 |
|
|||
|
| ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.545 | 3.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3289466 | 8.95109 | 72195.444 | 97.75 |
|
|||
|
| ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.891 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.191 | 0.55 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8887608145
|
|||
|
2 ^1A1 -7.7906488444
|
|||
|
3 ^1A1 -7.7706382423
|
|||
|
1 ^3A1 -7.9022044410
|
|||
|
2 ^3A1 -7.8112234650
|
|||
|
3 ^3A1 -7.7732169086
|
|||
|
1 ^1B1 -7.8527701876
|
|||
|
2 ^1B1 -7.7660909947
|
|||
|
3 ^1B1 -7.6896664046
|
|||
|
1 ^3B1 -7.8662280877
|
|||
|
2 ^3B1 -7.7717733526
|
|||
|
3 ^3B1 -7.7106011353
|
|||
|
1 ^1B2 -7.8527701876
|
|||
|
2 ^1B2 -7.7660909947
|
|||
|
3 ^1B2 -7.6896664046
|
|||
|
1 ^3B2 -7.8662280877
|
|||
|
2 ^3B2 -7.7717733526
|
|||
|
3 ^3B2 -7.7106011353
|
|||
|
1 ^1A2 -7.6936137629
|
|||
|
2 ^1A2 -7.4533744681
|
|||
|
3 ^1A2 -7.3342881217
|
|||
|
1 ^3A2 -7.6937287621
|
|||
|
2 ^3A2 -7.4605471552
|
|||
|
3 ^3A2 -7.3524558429
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9867544337
|
|||
|
Total RSTAR energy: -8.0226754108
|
|||
|
Total CC3 energy: -8.0226754184
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.860 | 90.55 |
|
|||
|
| ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 |
|
|||
|
| ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.765 | 91.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.320 | 98.69 |
|
|||
|
| ^3A1 | 2 | 0.2114520 | 5.75390 | 46408.340 | 98.41 |
|
|||
|
| ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.814 | 97.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 |
|
|||
|
| ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
|
|||
|
| ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 |
|
|||
|
| ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 |
|
|||
|
| ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 |
|
|||
|
| ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
|
|||
|
| ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 |
|
|||
|
| ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 |
|
|||
|
| ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3290617 | 8.95422 | 72220.684 | 90.62 |
|
|||
|
| ^1A2 | 2 | 0.5693010 | 15.49147 | 124947.115 | 1.27 |
|
|||
|
| ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.547 | 3.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3289467 | 8.95109 | 72195.445 | 97.75 |
|
|||
|
| ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.892 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.193 | 0.55 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8887608068
|
|||
|
2 ^1A1 -7.7906488525
|
|||
|
3 ^1A1 -7.7706382458
|
|||
|
1 ^3A1 -7.9022044536
|
|||
|
2 ^3A1 -7.8112234597
|
|||
|
3 ^3A1 -7.7732169104
|
|||
|
1 ^1B1 -7.8527701916
|
|||
|
2 ^1B1 -7.7660909988
|
|||
|
3 ^1B1 -7.6896664096
|
|||
|
1 ^3B1 -7.8662280891
|
|||
|
2 ^3B1 -7.7717733543
|
|||
|
3 ^3B1 -7.7106011347
|
|||
|
1 ^1B2 -7.8527701916
|
|||
|
2 ^1B2 -7.7660909988
|
|||
|
3 ^1B2 -7.6896664096
|
|||
|
1 ^3B2 -7.8662280891
|
|||
|
2 ^3B2 -7.7717733543
|
|||
|
3 ^3B2 -7.7106011347
|
|||
|
1 ^1A2 -7.6936137671
|
|||
|
2 ^1A2 -7.4533744681
|
|||
|
3 ^1A2 -7.3342881219
|
|||
|
1 ^3A2 -7.6937287628
|
|||
|
2 ^3A2 -7.4605471552
|
|||
|
3 ^3A2 -7.3524558429
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 286.356 44.899
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:46 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 47 seconds
|
|||
|
Total wall time used in DALTON: 45.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:46 2019
|
|||
|
Host name : nazare079.cluster
|