8412 lines
353 KiB
Plaintext
8412 lines
353 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 17:25:59 2019
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Host name : nazare065.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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 2.700
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.33913075 Isotope 1
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1 : 0.00000000 0.00000000 2.36086925 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
Li 7.016005
|
|||
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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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|
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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 -0.3391307518
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.798967 0.000000 1.000000 0.000000
|
|||
|
IC 1.798967 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 280927.40 MHz ( 9.370730 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.111111111111 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 1.34347699 3.41477769 11.39047229
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.31 seconds
|
|||
|
Total CPU time used in HERMIT: 0.33 seconds
|
|||
|
Total wall time used in HERMIT: 0.07 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.488072 -0.581097 -0.167384 -0.067446
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-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 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.957764
|
|||
|
@ MULPOP Li 0.63; H -0.63;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.985073
|
|||
|
@ MULPOP Li 0.42; H -0.42;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989619
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989976
|
|||
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989945
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989947
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989949
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.989950
|
|||
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.982040406436 3.59D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118
|
|||
|
0.19705102 0.23116518 0.28587835 0.38847119 0.44009354
|
|||
|
0.59855598 0.72686335 0.78177556 0.83797952 0.93600470
|
|||
|
1.15442446 1.33607763 1.71105221 2.79716758 3.71924266
|
|||
|
3.95825383 4.65124945
|
|||
|
|
|||
|
2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
|
|||
|
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
|
|||
|
4.45659424
|
|||
|
|
|||
|
3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
|
|||
|
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
|
|||
|
4.45659424
|
|||
|
|
|||
|
4 A2 0.23116518 0.72686335 0.78177556 3.71924266
|
|||
|
|
|||
|
E(LUMO) : 0.00189421 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.31005568 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.31194989 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.183 0.023
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.982040406436
|
|||
|
@ Nuclear repulsion: 1.111111111111
|
|||
|
@ Electronic energy: -9.093151517548
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000359412
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000
|
|||
|
2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000
|
|||
|
3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000
|
|||
|
4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000
|
|||
|
5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000
|
|||
|
6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000
|
|||
|
7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000
|
|||
|
8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211
|
|||
|
9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211
|
|||
|
10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000
|
|||
|
11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817
|
|||
|
12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817
|
|||
|
13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000
|
|||
|
14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234
|
|||
|
15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234
|
|||
|
16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000
|
|||
|
17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000
|
|||
|
18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000
|
|||
|
19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000
|
|||
|
21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000
|
|||
|
24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000
|
|||
|
2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000
|
|||
|
3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000
|
|||
|
4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000
|
|||
|
5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000
|
|||
|
6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000
|
|||
|
7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000
|
|||
|
8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114
|
|||
|
9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114
|
|||
|
10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000
|
|||
|
11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940
|
|||
|
12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940
|
|||
|
13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000
|
|||
|
14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747
|
|||
|
15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747
|
|||
|
16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000
|
|||
|
17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000
|
|||
|
18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000
|
|||
|
19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000
|
|||
|
20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000
|
|||
|
21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000
|
|||
|
22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034
|
|||
|
23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034
|
|||
|
24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
|
|||
|
2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
|
|||
|
3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
|
|||
|
4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
|
|||
|
5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
|
|||
|
6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
|
|||
|
7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
|
|||
|
8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
|
|||
|
9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
|
|||
|
10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
|
|||
|
11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.8258 -1.7058 1.0597
|
|||
|
2 Li :px 1.5701 1.0221 -0.5793
|
|||
|
3 Li :px 2.6570 0.6260 -0.3976
|
|||
|
4 Li :dxz 0.0585 -1.0657 0.3429
|
|||
|
5 Li :dxz 0.0049 0.0523 -0.1955
|
|||
|
6 Li :fxxx 0.4289 0.0773 -0.0377
|
|||
|
7 Li :fxyy 0.4289 0.0773 -0.0377
|
|||
|
8 Li :fxzz 0.4598 -0.6198 0.0492
|
|||
|
9 H :px 0.0077 -0.1379 -0.3882
|
|||
|
10 H :px -0.0947 1.9107 -0.0006
|
|||
|
11 H :dxz 0.0055 -0.0074 0.9788
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
|
|||
|
2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
|
|||
|
3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
|
|||
|
4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
|
|||
|
5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
|
|||
|
6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
|
|||
|
7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
|
|||
|
8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
|
|||
|
9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
|
|||
|
10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
|
|||
|
11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.8258 -1.7058 1.0597
|
|||
|
2 Li :py 1.5701 1.0221 -0.5793
|
|||
|
3 Li :py 2.6570 0.6260 -0.3976
|
|||
|
4 Li :dyz 0.0585 -1.0657 0.3429
|
|||
|
5 Li :dyz 0.0049 0.0523 -0.1955
|
|||
|
6 Li :fxxy 0.4289 0.0773 -0.0377
|
|||
|
7 Li :fyyy 0.4289 0.0773 -0.0377
|
|||
|
8 Li :fyzz 0.4598 -0.6198 0.0492
|
|||
|
9 H :py 0.0077 -0.1379 -0.3882
|
|||
|
10 H :py -0.0947 1.9107 -0.0006
|
|||
|
11 H :dyz 0.0055 -0.0074 0.9788
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230
|
|||
|
2 Li :dxy 1.1634 0.7880 0.4530 0.0320
|
|||
|
3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803
|
|||
|
4 H :dxy 0.0023 -0.0069 0.0125 1.0237
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.25 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4317
|
|||
|
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 : -8.0098858624334071
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0098830364700948
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0099641170603970
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0099680566512035
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0099666601165040
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0099671704836410
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0099672285892733
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0099672163417512
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0099672174595451
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.009967217460
|
|||
|
Final 2-norm of the CC vector function: 1.58882136D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total MP2 energy: -8.0098858624
|
|||
|
|
|||
|
Total CC2 energy: -8.0099672175
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1498931291 4.0787995257
|
|||
|
2 0.2450333503 6.6676966395
|
|||
|
3 0.2654237206 7.2225468402
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.860074088385163
|
|||
|
@@ 1 2 -7.764933867150106
|
|||
|
@@ 1 3 -7.744543496840013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0773 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9490
|
|||
|
|
|||
|
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 | | 0.905544 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.201231 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.291836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084364 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104537 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.076262 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055362 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4481 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2109
|
|||
|
|
|||
|
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 | | 0.882070 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.413228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055563 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.092362 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.063406 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054553 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065894 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8851 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8272
|
|||
|
|
|||
|
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 | | -0.361620 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.353636 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.820611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042076 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.090338 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082412 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069209 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.058144 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040570
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1313811584 3.5750631802
|
|||
|
2 0.2204502467 5.9987563610
|
|||
|
3 0.2636118557 7.1732434880
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.878586059022152
|
|||
|
@@ 1 2 -7.789516970801717
|
|||
|
@@ 1 3 -7.746355361749321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0325
|
|||
|
|
|||
|
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 | | 0.859248 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.358548 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.222328 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.226084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028309 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030309 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.023887 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199494
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3274 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1524
|
|||
|
|
|||
|
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 | | 0.281606 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.788258 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.441070 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.222351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046246 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017056 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018335 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020390 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.023065 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8715
|
|||
|
|
|||
|
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 | | -0.400696 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.280899 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.816494 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.241001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043633 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030072 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026192 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020335 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042448 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033259 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025778 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020157
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1856075545 5.0506384770
|
|||
|
2 0.2707883654 7.3685262517
|
|||
|
3 0.3490754533 9.4988262793
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.824359662987202
|
|||
|
@@ 2 2 -7.739178852016718
|
|||
|
@@ 2 3 -7.660891764112710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5836
|
|||
|
|
|||
|
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 | | 0.832238 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.485854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6962
|
|||
|
|
|||
|
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 | | -0.505079 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.812429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0324
|
|||
|
|
|||
|
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 | | 0.966756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 |
|
|||
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196165
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038980
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1672596301 4.5513660576
|
|||
|
2 0.2624815672 7.1424867731
|
|||
|
3 0.3267539011 8.8914259439
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.842707587353901
|
|||
|
@@ 2 2 -7.747485650261368
|
|||
|
@@ 2 3 -7.683213316398258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2469
|
|||
|
|
|||
|
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 | | 0.753541 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.565922 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.280348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199433
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0180 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0415
|
|||
|
|
|||
|
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 | | -0.640185 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.696364 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.224153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6160
|
|||
|
|
|||
|
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 | | -0.354189 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.916436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017154
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1856075545 5.0506384770
|
|||
|
2 0.2707883654 7.3685262517
|
|||
|
3 0.3490754533 9.4988262793
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.824359662987202
|
|||
|
@@ 3 2 -7.739178852016717
|
|||
|
@@ 3 3 -7.660891764112711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5836
|
|||
|
|
|||
|
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 | | 0.832238 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.485854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6962
|
|||
|
|
|||
|
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 | | -0.505079 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.812429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0324
|
|||
|
|
|||
|
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 | | 0.966756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 |
|
|||
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196165
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038980
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1672596301 4.5513660576
|
|||
|
2 0.2624815672 7.1424867731
|
|||
|
3 0.3267539011 8.8914259439
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.842707587353901
|
|||
|
@@ 3 2 -7.747485650261368
|
|||
|
@@ 3 3 -7.683213316398259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2469
|
|||
|
|
|||
|
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 | | 0.753541 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.565922 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.280348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199433
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0180 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0415
|
|||
|
|
|||
|
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 | | -0.640185 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.696364 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.224153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6160
|
|||
|
|
|||
|
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 | | -0.354189 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.916436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017154
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3440231074 9.3613449535
|
|||
|
2 0.6911375302 18.8068088759
|
|||
|
3 0.7764894654 21.1293531775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.665944110025185
|
|||
|
@@ 4 2 -7.318829687270285
|
|||
|
@@ 4 3 -7.233477752077270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6259
|
|||
|
|
|||
|
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 | | 0.974262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.086576 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.095450 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.088616 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.062645 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.073815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195484
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.025218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005126
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.6076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 76.3924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5559
|
|||
|
|
|||
|
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 | | 0.347965 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.332401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.609411 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.609406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.097175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.174805
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.215
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3446231214 9.3776721635
|
|||
|
2 0.6909024691 18.8004125373
|
|||
|
3 0.7789437244 21.1961369617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.665344096080597
|
|||
|
@@ 4 2 -7.319064748394623
|
|||
|
@@ 4 3 -7.231023493090788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2443
|
|||
|
|
|||
|
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 | | 0.991981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.036673 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043267 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.035880 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.030805 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 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 : 21.1961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.0388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 77.9612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5317
|
|||
|
|
|||
|
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 | | 0.325897 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.336816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.623693 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.623670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9988
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093891
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176591
|
|||
|
|
|||
|
|
|||
|
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 : -8.0099672174595451
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0153723015240992
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0180046859326293
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0180747216044761
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0181145944827446
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0181141158973741
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0181142705953583
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0181158620882460
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0181163213239266
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0181162170532083
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0181161732480657
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0181161661521188
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.018116166152
|
|||
|
Final 2-norm of the CC vector function: 6.58261051D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total RSTAR energy: -8.0099672175
|
|||
|
|
|||
|
Total CCSD energy: -8.0181161662
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.1413082700 3.8451936274
|
|||
|
2 0.2371665268 6.4536294820
|
|||
|
3 0.2596575869 7.0656423589
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.876807896139518
|
|||
|
@@ 1 2 -7.780949639370252
|
|||
|
@@ 1 3 -7.758458579299772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1980
|
|||
|
|
|||
|
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 | | 0.876719 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.207892 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.287579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3846
|
|||
|
|
|||
|
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 | | 0.851813 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.419036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3878
|
|||
|
|
|||
|
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 | | -0.369721 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.354826 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056620
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1284262342 3.4946556028
|
|||
|
2 0.2171211131 5.9081660286
|
|||
|
3 0.2579691435 7.0196974794
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.889689931903994
|
|||
|
@@ 1 2 -7.800995053055439
|
|||
|
@@ 1 3 -7.760147022604503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8392
|
|||
|
|
|||
|
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 | | 0.866111 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.335672 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.239217 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.211001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
|
|||
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9853
|
|||
|
|
|||
|
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 | | 0.226876 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.801692 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.444215 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.217776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7940
|
|||
|
|
|||
|
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 | | -0.404085 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.302249 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.805886 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.224407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029124
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1772522028 4.8232777929
|
|||
|
2 0.2642560599 7.1907731759
|
|||
|
3 0.3400199383 9.2524131789
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.840863963335940
|
|||
|
@@ 2 2 -7.753860106245915
|
|||
|
@@ 2 3 -7.678096227897559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1620111525 4.4085477175
|
|||
|
2 0.2573372415 7.0025025498
|
|||
|
3 0.3205133289 8.7216113380
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.856105013632140
|
|||
|
@@ 2 2 -7.760778924657960
|
|||
|
@@ 2 3 -7.697602837219041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1772522028 4.8232777929
|
|||
|
2 0.2642560599 7.1907731759
|
|||
|
3 0.3400199383 9.2524131789
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.840863963335939
|
|||
|
@@ 3 2 -7.753860106245916
|
|||
|
@@ 3 3 -7.678096227897558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1620111525 4.4085477175
|
|||
|
2 0.2573372415 7.0025025498
|
|||
|
3 0.3205133289 8.7216113380
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.856105013632140
|
|||
|
@@ 3 2 -7.760778924657960
|
|||
|
@@ 3 3 -7.697602837219041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3362256326 9.1491648688
|
|||
|
2 0.5821469041 15.8410230738
|
|||
|
3 0.7032109714 19.1353439221
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.681890533593695
|
|||
|
@@ 4 2 -7.435969262061863
|
|||
|
@@ 4 3 -7.314905194801341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1803
|
|||
|
|
|||
|
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 | | 0.950494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1323
|
|||
|
|
|||
|
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 | | -0.038661 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.123534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8983
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2293
|
|||
|
|
|||
|
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 | | 0.075193 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.207874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194942
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3361133279 9.1461089023
|
|||
|
2 0.5744896797 15.6326593977
|
|||
|
3 0.6863852789 18.6774935405
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.682002838300003
|
|||
|
@@ 4 2 -7.443626486500648
|
|||
|
@@ 4 3 -7.331730887242687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7738
|
|||
|
|
|||
|
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 | | 0.985274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6327 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 | -0.369749 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
|
|||
|
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 : 18.6775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0813
|
|||
|
|
|||
|
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 | | -0.019040 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.056031 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.055322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199342
|
|||
|
|
|||
|
|
|||
|
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 : -8.0181161661521188
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0181161733010136
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.018116173301
|
|||
|
Final 2-norm of the CC vector function: 2.23252598D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
|
|||
|
Total RSTAR energy: -8.0181161662
|
|||
|
|
|||
|
Total CC3 energy: -8.0181161733
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.259658
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1413082812 3.8451939330
|
|||
|
2 0.2371665259 6.4536294582
|
|||
|
3 0.2596575900 7.0656424434
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.876807892057973
|
|||
|
@@ 1 2 -7.780949647395140
|
|||
|
@@ 1 3 -7.758458583342470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1980
|
|||
|
|
|||
|
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 | | 0.876719 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.207892 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.287579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3846
|
|||
|
|
|||
|
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 | | 0.851813 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.419036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3878
|
|||
|
|
|||
|
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 | | -0.369721 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.354826 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056620
|
|||
|
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= 0.259658
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.141308 3.845194
|
|||
|
2 0.237167 6.453629
|
|||
|
3 0.259658 7.065642
|
|||
|
|
|||
|
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 -7.758458583342470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1980
|
|||
|
|
|||
|
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 | | 0.876719 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.207892 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.287579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3846
|
|||
|
|
|||
|
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 | | 0.851813 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.419036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3878
|
|||
|
|
|||
|
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 | | -0.369721 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.354826 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056620
|
|||
|
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= 0.237167
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.141308 3.845194
|
|||
|
2 0.237167 6.453629
|
|||
|
|
|||
|
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 -7.780949647395141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1980
|
|||
|
|
|||
|
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 | | 0.876719 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.207892 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.287579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3846
|
|||
|
|
|||
|
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 | | 0.851813 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.419036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056669
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.141308
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.141308 3.845194
|
|||
|
|
|||
|
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 -7.876807892057972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1980
|
|||
|
|
|||
|
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 | | 0.876719 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.207892 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.287579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059689
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.257969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1284262298 3.4946554829
|
|||
|
2 0.2171211228 5.9081662916
|
|||
|
3 0.2579691473 7.0196975828
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.889689943458833
|
|||
|
@@ 1 2 -7.800995050537225
|
|||
|
@@ 1 3 -7.760147025952201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8392
|
|||
|
|
|||
|
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 | | 0.866111 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.335672 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.239217 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.211001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
|
|||
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9853
|
|||
|
|
|||
|
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 | | 0.226877 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.801692 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.444215 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.217776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7940
|
|||
|
|
|||
|
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 | | -0.404085 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.302249 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.805886 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.224407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029124
|
|||
|
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= 0.257969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128426 3.494655
|
|||
|
2 0.217121 5.908166
|
|||
|
3 0.257969 7.019698
|
|||
|
|
|||
|
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 -7.760147025952201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8392
|
|||
|
|
|||
|
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 | | 0.866111 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.335672 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.239217 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.211001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
|
|||
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9853
|
|||
|
|
|||
|
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 | | 0.226877 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.801692 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.444215 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.217776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7940
|
|||
|
|
|||
|
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 | | -0.404085 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.302249 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.805886 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.224407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029124
|
|||
|
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= 0.217121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128426 3.494655
|
|||
|
2 0.217121 5.908166
|
|||
|
|
|||
|
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 -7.800995050537225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8392
|
|||
|
|
|||
|
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 | | 0.866111 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.335672 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.239217 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.211001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
|
|||
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9853
|
|||
|
|
|||
|
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 | | 0.226877 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.801692 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.444215 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.217776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024852
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128426
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128426 3.494655
|
|||
|
|
|||
|
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 -7.889689943458833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8392
|
|||
|
|
|||
|
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 | | 0.866111 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.335672 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.239217 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.211001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
|
|||
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022483
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.340020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1772522053 4.8232778608
|
|||
|
2 0.2642560623 7.1907732407
|
|||
|
3 0.3400199397 9.2524132192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.840863967987490
|
|||
|
@@ 2 2 -7.753860111013234
|
|||
|
@@ 2 3 -7.678096233563598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
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= 0.340020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
2 0.264256 7.190773
|
|||
|
3 0.340020 9.252413
|
|||
|
|
|||
|
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 -7.678096233563599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
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= 0.264256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
2 0.264256 7.190773
|
|||
|
|
|||
|
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 -7.753860111013234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.177252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
|
|||
|
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 -7.840863967987490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.320513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1620111567 4.4085478302
|
|||
|
2 0.2573372452 7.0025026519
|
|||
|
3 0.3205133346 8.7216114910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.856105016640918
|
|||
|
@@ 2 2 -7.760778928055779
|
|||
|
@@ 2 3 -7.697602838744982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
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= 0.320513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
2 0.257337 7.002503
|
|||
|
3 0.320513 8.721611
|
|||
|
|
|||
|
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 -7.697602838744982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
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= 0.257337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
2 0.257337 7.002503
|
|||
|
|
|||
|
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 -7.760778928055779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
|
|||
|
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 -7.856105016640918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.340020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1772522053 4.8232778608
|
|||
|
2 0.2642560623 7.1907732407
|
|||
|
3 0.3400199397 9.2524132192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.840863967987489
|
|||
|
@@ 3 2 -7.753860111013234
|
|||
|
@@ 3 3 -7.678096233563599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
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= 0.340020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
2 0.264256 7.190773
|
|||
|
3 0.340020 9.252413
|
|||
|
|
|||
|
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 -7.678096233563599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2298
|
|||
|
|
|||
|
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 | | 0.937924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059153
|
|||
|
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= 0.264256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
2 0.264256 7.190773
|
|||
|
|
|||
|
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 -7.753860111013234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2664
|
|||
|
|
|||
|
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 | | -0.515623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.779039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058548
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.177252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177252 4.823278
|
|||
|
|
|||
|
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 -7.840863967987489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1231
|
|||
|
|
|||
|
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 | | 0.800315 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.487553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060989
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.320513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1620111567 4.4085478302
|
|||
|
2 0.2573372452 7.0025026519
|
|||
|
3 0.3205133346 8.7216114910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.856105016640918
|
|||
|
@@ 3 2 -7.760778928055779
|
|||
|
@@ 3 3 -7.697602838744983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
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= 0.320513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
2 0.257337 7.002503
|
|||
|
3 0.320513 8.721611
|
|||
|
|
|||
|
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 -7.697602838744983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | | -0.324790 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.921239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
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= 0.257337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
2 0.257337 7.002503
|
|||
|
|
|||
|
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 -7.760778928055779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9171
|
|||
|
|
|||
|
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 | | -0.629555 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.702392 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209445 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.199609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028616
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162011 4.408548
|
|||
|
|
|||
|
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 -7.856105016640917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6908
|
|||
|
|
|||
|
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 | | 0.754096 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.563121 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.267793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025788
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.703211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3362256349 9.1491649313
|
|||
|
2 0.5821469112 15.8410232665
|
|||
|
3 0.7032109783 19.1353441102
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.681890538444606
|
|||
|
@@ 4 2 -7.435969262130582
|
|||
|
@@ 4 3 -7.314905195036822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1803
|
|||
|
|
|||
|
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 | | 0.950494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1323
|
|||
|
|
|||
|
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 | | -0.038661 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.123534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8983
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2293
|
|||
|
|
|||
|
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 | | 0.075193 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.207874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194942
|
|||
|
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= 0.703211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336226 9.149165
|
|||
|
2 0.582147 15.841023
|
|||
|
3 0.703211 19.135344
|
|||
|
|
|||
|
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 -7.314905195036822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1803
|
|||
|
|
|||
|
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 | | 0.950494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1323
|
|||
|
|
|||
|
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 | | -0.038661 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.123534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8983
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2293
|
|||
|
|
|||
|
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 | | 0.075193 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.207874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194942
|
|||
|
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= 0.582147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336226 9.149165
|
|||
|
2 0.582147 15.841023
|
|||
|
|
|||
|
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 -7.435969262130583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1803
|
|||
|
|
|||
|
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 | | 0.950494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1323
|
|||
|
|
|||
|
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 | | -0.038661 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.123534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8983
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198272
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.336226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336226 9.149165
|
|||
|
|
|||
|
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 -7.681890538444606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1803
|
|||
|
|
|||
|
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 | | 0.950494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059992
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.686385
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3361133323 9.1461090237
|
|||
|
2 0.5744896868 15.6326595922
|
|||
|
3 0.6863852861 18.6774937352
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.682002840985222
|
|||
|
@@ 4 2 -7.443626486500650
|
|||
|
@@ 4 3 -7.331730887236793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7738
|
|||
|
|
|||
|
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 | | 0.985274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6327 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 | -0.369749 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
|
|||
|
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 : 18.6775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0813
|
|||
|
|
|||
|
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 | | -0.019040 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.056031 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.055322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199342
|
|||
|
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= 0.686385
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336113 9.146109
|
|||
|
2 0.574490 15.632660
|
|||
|
3 0.686385 18.677494
|
|||
|
|
|||
|
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 -7.331730887236793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7738
|
|||
|
|
|||
|
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 | | 0.985274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6327 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 | -0.369749 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
|
|||
|
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 : 18.6775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0813
|
|||
|
|
|||
|
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 | | -0.019040 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.056031 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.055322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199342
|
|||
|
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= 0.574490
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336113 9.146109
|
|||
|
2 0.574490 15.632660
|
|||
|
|
|||
|
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 -7.443626486500650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7738
|
|||
|
|
|||
|
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 | | 0.985274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6327 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 | -0.369749 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
|
|||
|
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= 0.336113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336113 9.146109
|
|||
|
|
|||
|
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 -7.682002840985222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7738
|
|||
|
|
|||
|
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 | | 0.985274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total MP2 energy: -8.0098858624
|
|||
|
Total CC2 energy: -8.0099672175
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1498931 | 4.07880 | 32897.739 | 96.08 |
|
|||
|
| ^1A1 | 2 | 0.2450334 | 6.66770 | 53778.604 | 96.45 |
|
|||
|
| ^1A1 | 3 | 0.2654237 | 7.22255 | 58253.773 | 95.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1313812 | 3.57506 | 28834.831 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2204502 | 5.99876 | 48383.236 | 99.33 |
|
|||
|
| ^3A1 | 3 | 0.2636119 | 7.17324 | 57856.114 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 |
|
|||
|
| ^1B1 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 |
|
|||
|
| ^1B1 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 |
|
|||
|
| ^3B1 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 |
|
|||
|
| ^3B1 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 |
|
|||
|
| ^1B2 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 |
|
|||
|
| ^1B2 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 |
|
|||
|
| ^3B2 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 |
|
|||
|
| ^3B2 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3440231 | 9.36134 | 75504.344 | 95.54 |
|
|||
|
| ^1A2 | 2 | 0.6911375 | 18.80681 | 151687.153 | 0.07 |
|
|||
|
| ^1A2 | 3 | 0.7764895 | 21.12935 | 170419.738 | 23.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3446231 | 9.37767 | 75636.032 | 99.22 |
|
|||
|
| ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7789437 | 21.19614 | 170958.385 | 22.04 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8600740884
|
|||
|
2 ^1A1 -7.7649338672
|
|||
|
3 ^1A1 -7.7445434968
|
|||
|
1 ^3A1 -7.8785860590
|
|||
|
2 ^3A1 -7.7895169708
|
|||
|
3 ^3A1 -7.7463553617
|
|||
|
1 ^1B1 -7.8243596630
|
|||
|
2 ^1B1 -7.7391788520
|
|||
|
3 ^1B1 -7.6608917641
|
|||
|
1 ^3B1 -7.8427075874
|
|||
|
2 ^3B1 -7.7474856503
|
|||
|
3 ^3B1 -7.6832133164
|
|||
|
1 ^1B2 -7.8243596630
|
|||
|
2 ^1B2 -7.7391788520
|
|||
|
3 ^1B2 -7.6608917641
|
|||
|
1 ^3B2 -7.8427075874
|
|||
|
2 ^3B2 -7.7474856503
|
|||
|
3 ^3B2 -7.6832133164
|
|||
|
1 ^1A2 -7.6659441100
|
|||
|
2 ^1A2 -7.3188296873
|
|||
|
3 ^1A2 -7.2334777521
|
|||
|
1 ^3A2 -7.6653440961
|
|||
|
2 ^3A2 -7.3190647484
|
|||
|
3 ^3A2 -7.2310234931
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total RSTAR energy: -8.0099672175
|
|||
|
Total CCSD energy: -8.0181161662
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.580 | 91.09 |
|
|||
|
| ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.036 | 91.97 |
|
|||
|
| ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.300 | 98.74 |
|
|||
|
| ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.576 | 98.46 |
|
|||
|
| ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.682 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
|
|||
|
| ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
|
|||
|
| ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 |
|
|||
|
| ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 |
|
|||
|
| ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
|
|||
|
| ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
|
|||
|
| ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 |
|
|||
|
| ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 |
|
|||
|
| ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.996 | 91.00 |
|
|||
|
| ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.476 | 1.72 |
|
|||
|
| ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.967 | 4.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.348 | 97.87 |
|
|||
|
| ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.910 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.155 | 0.66 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8768078961
|
|||
|
2 ^1A1 -7.7809496394
|
|||
|
3 ^1A1 -7.7584585793
|
|||
|
1 ^3A1 -7.8896899319
|
|||
|
2 ^3A1 -7.8009950531
|
|||
|
3 ^3A1 -7.7601470226
|
|||
|
1 ^1B1 -7.8408639633
|
|||
|
2 ^1B1 -7.7538601062
|
|||
|
3 ^1B1 -7.6780962279
|
|||
|
1 ^3B1 -7.8561050136
|
|||
|
2 ^3B1 -7.7607789247
|
|||
|
3 ^3B1 -7.6976028372
|
|||
|
1 ^1B2 -7.8408639633
|
|||
|
2 ^1B2 -7.7538601062
|
|||
|
3 ^1B2 -7.6780962279
|
|||
|
1 ^3B2 -7.8561050136
|
|||
|
2 ^3B2 -7.7607789247
|
|||
|
3 ^3B2 -7.6976028372
|
|||
|
1 ^1A2 -7.6818905336
|
|||
|
2 ^1A2 -7.4359692621
|
|||
|
3 ^1A2 -7.3149051948
|
|||
|
1 ^3A2 -7.6820028383
|
|||
|
2 ^3A2 -7.4436264865
|
|||
|
3 ^3A2 -7.3317308872
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820404064
|
|||
|
Total RSTAR energy: -8.0181161662
|
|||
|
Total CC3 energy: -8.0181161733
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.583 | 91.09 |
|
|||
|
| ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.035 | 91.97 |
|
|||
|
| ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.299 | 98.74 |
|
|||
|
| ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.578 | 98.46 |
|
|||
|
| ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.683 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
|
|||
|
| ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
|
|||
|
| ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 |
|
|||
|
| ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 |
|
|||
|
| ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
|
|||
|
| ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
|
|||
|
| ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 |
|
|||
|
| ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 |
|
|||
|
| ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.997 | 91.00 |
|
|||
|
| ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.478 | 1.72 |
|
|||
|
| ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.969 | 4.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.349 | 97.87 |
|
|||
|
| ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.911 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.156 | 0.66 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8768078921
|
|||
|
2 ^1A1 -7.7809496474
|
|||
|
3 ^1A1 -7.7584585833
|
|||
|
1 ^3A1 -7.8896899435
|
|||
|
2 ^3A1 -7.8009950505
|
|||
|
3 ^3A1 -7.7601470260
|
|||
|
1 ^1B1 -7.8408639680
|
|||
|
2 ^1B1 -7.7538601110
|
|||
|
3 ^1B1 -7.6780962336
|
|||
|
1 ^3B1 -7.8561050166
|
|||
|
2 ^3B1 -7.7607789281
|
|||
|
3 ^3B1 -7.6976028387
|
|||
|
1 ^1B2 -7.8408639680
|
|||
|
2 ^1B2 -7.7538601110
|
|||
|
3 ^1B2 -7.6780962336
|
|||
|
1 ^3B2 -7.8561050166
|
|||
|
2 ^3B2 -7.7607789281
|
|||
|
3 ^3B2 -7.6976028387
|
|||
|
1 ^1A2 -7.6818905384
|
|||
|
2 ^1A2 -7.4359692621
|
|||
|
3 ^1A2 -7.3149051950
|
|||
|
1 ^3A2 -7.6820028410
|
|||
|
2 ^3A2 -7.4436264865
|
|||
|
3 ^3A2 -7.3317308872
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 271.874 42.102
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:41 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 32 seconds
|
|||
|
Total wall time used in DALTON: 42.22 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:41 2019
|
|||
|
Host name : nazare065.cluster
|