7993 lines
323 KiB
Plaintext
7993 lines
323 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 17:20:38 2019
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Host name : nazare086.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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 3.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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3 : 0.00000000 0.00000000 -0.38937234 Isotope 1
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1 : 0.00000000 0.00000000 2.71062766 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
Li 7.016005
|
|||
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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
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
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H 1 1.0000 7 5 [4s1p|2s1p]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 34 20
|
|||
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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
|
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|
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|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
|
|||
|
|
|||
|
|
|||
|
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 : 1.640449 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.640449
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.371477 0.000000 1.000000 0.000000
|
|||
|
IC 2.371477 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 213107.26 MHz ( 7.108493 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 0.967741935484 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 1.54251062 3.92067068 13.07794967
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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
|
|||
|
-2.482649 -0.579802 -0.170265 -0.071283
|
|||
|
|
|||
|
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 17:20:38 2019
|
|||
|
Host name : nazare086.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 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -7.93786239266 5.79D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.967257
|
|||
|
@ MULPOP Li 0.63; H -0.63;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97987002228 1.50D-01 -4.20D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996096
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98346829869 2.54D-02 -3.60D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002316
|
|||
|
@ MULPOP Li 0.18; H -0.18;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98365900635 3.55D-03 -1.91D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002898
|
|||
|
@ MULPOP Li 0.14; H -0.14;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98366506687 9.48D-04 -6.06D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002842
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98366571193 2.00D-04 -6.45D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002826
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98366573611 1.27D-05 -2.42D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002820
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98366573616 1.54D-06 -5.55D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002820
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98366573616 2.96D-07 -9.52D-13 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.983665736163 2.96D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.45367902 -0.29788712 0.00089594 0.10080494 0.14983161
|
|||
|
0.28120685 0.36587018 0.56954742 0.73054970 0.92156364
|
|||
|
2.01040644
|
|||
|
|
|||
|
2 B1 0.04236728 0.17766697 0.36306421 1.77915440
|
|||
|
|
|||
|
3 B2 0.04236728 0.17766697 0.36306421 1.77915440
|
|||
|
|
|||
|
4 A2 0.36587018
|
|||
|
|
|||
|
E(LUMO) : 0.00089594 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29788712 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.29878306 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.021 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.983665736163
|
|||
|
@ Nuclear repulsion: 0.967741935484
|
|||
|
@ Electronic energy: -8.951407671647
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000295646
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:38 2019
|
|||
|
Host name : nazare086.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 0.9991 -0.0249 0.1290 -0.0135 -0.4131 -0.2841 -0.0000
|
|||
|
2 Li :s -0.0003 0.2987 0.0672 0.0384 -1.3431 -0.8565 -0.0000
|
|||
|
3 Li :s -0.0041 0.1166 -0.8116 0.6802 1.6572 0.4387 -0.0000
|
|||
|
4 Li :pz -0.0134 0.2675 0.2069 -0.3448 0.7415 -0.8421 -0.0000
|
|||
|
5 Li :pz 0.0027 0.0127 0.4906 1.1206 -0.2790 0.2702 0.0000
|
|||
|
6 Li :dxx -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 -0.5000
|
|||
|
7 Li :dyy -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 0.5000
|
|||
|
8 Li :dzz -0.0043 0.0272 -0.0249 0.0328 -0.0770 0.3054 0.0000
|
|||
|
9 H :s 0.0056 0.6648 0.1176 -0.1645 0.0329 0.1700 -0.0000
|
|||
|
10 H :s 0.0093 -0.0735 0.0314 -0.5136 -0.3176 0.4710 0.0000
|
|||
|
11 H :pz -0.0015 -0.0120 -0.0001 0.0066 0.0083 0.0115 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -0.8577 0.7240 -0.0226 0.7173
|
|||
|
2 Li :s -2.1504 3.3859 -0.4766 2.0543
|
|||
|
3 Li :s -0.1137 0.4340 0.2316 0.0083
|
|||
|
4 Li :pz -2.2053 -0.3796 -0.2142 1.3197
|
|||
|
5 Li :pz -0.0456 0.0318 0.2855 -0.1070
|
|||
|
6 Li :dxx 0.4793 -0.9846 0.2353 -0.4130
|
|||
|
7 Li :dyy 0.4793 -0.9846 0.2353 -0.4130
|
|||
|
8 Li :dzz -0.8600 -1.2228 -0.0993 0.1509
|
|||
|
9 H :s -0.1389 0.3102 2.4229 0.1009
|
|||
|
10 H :s 3.5787 0.2171 -2.4254 -1.8760
|
|||
|
11 H :pz -0.0166 -0.0315 -0.0288 1.1761
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0847 -1.2689 0.1568 -0.1876
|
|||
|
2 Li :px 0.9429 0.8684 -0.0554 0.0495
|
|||
|
3 Li :dxz -0.0533 0.1217 0.9920 -0.2941
|
|||
|
4 H :px 0.0073 -0.0105 -0.0013 1.0537
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0847 -1.2689 0.1568 -0.1876
|
|||
|
2 Li :py 0.9429 0.8684 -0.0554 0.0495
|
|||
|
3 Li :dyz -0.0533 0.1217 0.9920 -0.2941
|
|||
|
4 H :py 0.0073 -0.0105 -0.0013 1.0537
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:38 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0075920836689871
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0075898073659069
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0077339907923530
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0077499620862529
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0077464586435774
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0077467961546471
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0077468374771996
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0077468323503265
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.007746832350
|
|||
|
Final 2-norm of the CC vector function: 1.51475770D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total MP2 energy: -8.0075920837
|
|||
|
|
|||
|
Total CC2 energy: -8.0077468324
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1353276782 3.6824534463
|
|||
|
2 0.2468151053 6.7161806589
|
|||
|
3 0.2798498435 7.6151016131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.872419154130847
|
|||
|
@@ 1 2 -7.760931727059353
|
|||
|
@@ 1 3 -7.727896988830710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.942021 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.229146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.102519 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128043 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078952 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2681 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.967082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052750 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118715 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.041309 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049737 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.055439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.245553 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.934006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.114254 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.122685 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083220 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042242
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1146333259 3.1193314746
|
|||
|
2 0.2121352301 5.7724932513
|
|||
|
3 0.2801888049 7.6243252216
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.893113506441372
|
|||
|
@@ 1 2 -7.795611602229235
|
|||
|
@@ 1 3 -7.727558027444891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4880 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 0.5107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9395
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.898504 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.339890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042370 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037584 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0007 % / 0.6159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.316686 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.889818 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.258321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.058796 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.020293 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.021424 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 1.0281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.255983 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.942909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038654 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041569 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058309 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042651 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020292
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725240446 4.6946180627
|
|||
|
2 0.2777543996 7.5580816829
|
|||
|
3 0.4444331108 12.0936401325
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.835222787764219
|
|||
|
@@ 2 2 -7.729992432773716
|
|||
|
@@ 2 3 -7.563313721590728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1653 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.914120 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.336043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6920 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7130
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.339922 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.915620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195645
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.980006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196494
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037284
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1565288624 4.2593670144
|
|||
|
2 0.2691080505 7.3228025554
|
|||
|
3 0.3991759689 10.8621306572
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.851217969962838
|
|||
|
@@ 2 2 -7.738638781876453
|
|||
|
@@ 2 3 -7.608570863448090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.6245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879522 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.430972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.8690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.453225 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.868222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 0.6580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.234662 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.964312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725240446 4.6946180627
|
|||
|
2 0.2777543996 7.5580816829
|
|||
|
3 0.4444331108 12.0936401325
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.835222787764219
|
|||
|
@@ 3 2 -7.729992432773716
|
|||
|
@@ 3 3 -7.563313721590728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1653 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.914120 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.336043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6920 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7130
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.339922 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.915620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195645
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.980006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196494
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037284
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1565288624 4.2593670144
|
|||
|
2 0.2691080505 7.3228025554
|
|||
|
3 0.3991759689 10.8621306572
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.851217969962839
|
|||
|
@@ 3 2 -7.738638781876455
|
|||
|
@@ 3 3 -7.608570863448089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.6245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879522 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.430972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.8690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.453225 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.868222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 0.6580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.234662 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.964312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4315825676 11.7439590642
|
|||
|
2 0.6812870107 18.5387626044
|
|||
|
3 0.8158084892 22.1992782401
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.576164264791918
|
|||
|
@@ 4 2 -7.326459821686616
|
|||
|
@@ 4 3 -7.191938343196498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.974375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.057399 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045239 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045239 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051575 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.096429 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.108537 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.105316 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.052985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.707103 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.139
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4311048670 11.7309601694
|
|||
|
2 0.6805087936 18.5175862413
|
|||
|
3 0.8158086987 22.1992839421
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.576641965397374
|
|||
|
@@ 4 2 -7.327238038736184
|
|||
|
@@ 4 3 -7.191938133651412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0007 % / 0.6890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9997
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.996545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.038782 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048995 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040100 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 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 : 22.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.001389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0077468323503265
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0134260059058970
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0158016462820658
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0159653709090772
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0160563061878864
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0160459646282689
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0160457210300962
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0160486361026546
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0160492749128327
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0160492170856532
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0160491983777291
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0160492033752693
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.016049203375
|
|||
|
Final 2-norm of the CC vector function: 4.83973470D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total RSTAR energy: -8.0077468324
|
|||
|
|
|||
|
Total CCSD energy: -8.0160492034
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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 0.1257727937 3.4224518125
|
|||
|
2 0.2374527707 6.4614185752
|
|||
|
3 0.2726509404 7.4192094951
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.890276409677920
|
|||
|
@@ 1 2 -7.778596432675039
|
|||
|
@@ 1 3 -7.743398262949905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910584 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.228575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.126792 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188078 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.143797 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6781 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5578
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.938136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096129 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174324 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105850 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192539
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.254410 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.905062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.131694 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168409 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140458 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060105
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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 0.1115881490 3.0364679959
|
|||
|
2 0.2093741933 5.6973616172
|
|||
|
3 0.2722923037 7.4094504941
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.904461054367115
|
|||
|
@@ 1 2 -7.806675010087369
|
|||
|
@@ 1 3 -7.743756899648130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 1.2986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906485 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.309567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062233 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059391 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198695
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0007 % / 1.4968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1104
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.257608 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.905005 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.255546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083338 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028786 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024795 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043011 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 2.4086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.265398 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.931972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041349 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061909 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086072 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071623 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197575
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1629471054 4.4340162908
|
|||
|
2 0.2686102510 7.3092567417
|
|||
|
3 0.4337243361 11.8022395517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.853102097978918
|
|||
|
@@ 2 2 -7.747438952412400
|
|||
|
@@ 2 3 -7.582324867243971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8182 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879528 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.347441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.360604 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.947866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190458
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061040
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1502044823 4.0872718772
|
|||
|
2 0.2617825176 7.1234646666
|
|||
|
3 0.3924892983 10.6801770951
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.865844721102095
|
|||
|
@@ 2 2 -7.754266685747791
|
|||
|
@@ 2 3 -7.623559905047792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.9279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.875053 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.429840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.448972 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.865452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.9869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.204864 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.965203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1629471054 4.4340162908
|
|||
|
2 0.2686102510 7.3092567417
|
|||
|
3 0.4337243361 11.8022395517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.853102097978919
|
|||
|
@@ 3 2 -7.747438952412401
|
|||
|
@@ 3 3 -7.582324867243972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8182 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879528 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.347441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.360604 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.947866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190458
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061040
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1502044823 4.0872718772
|
|||
|
2 0.2617825176 7.1234646666
|
|||
|
3 0.3924892983 10.6801770951
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.865844721102096
|
|||
|
@@ 3 2 -7.754266685747792
|
|||
|
@@ 3 3 -7.623559905047792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.9279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.875053 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.429840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.448972 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.865452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.9869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.204864 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.965203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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 0.4198024083 11.4234046248
|
|||
|
2 0.5798203367 15.7777139540
|
|||
|
3 0.6734507558 18.3255272620
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.596246795063799
|
|||
|
@@ 4 2 -7.436228866699914
|
|||
|
@@ 4 3 -7.342598447597111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.943547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128262 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167189 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147423 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.076244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618134 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417575 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265065 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417575 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.630502 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303230 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630502 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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 0.4203540078 11.4384144105
|
|||
|
2 0.5661812286 15.4065749446
|
|||
|
3 0.6783658035 18.4592725140
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.595695195572590
|
|||
|
@@ 4 2 -7.449867974749305
|
|||
|
@@ 4 3 -7.337683399874373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6452 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.3539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4395
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068105 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088105 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076667 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0029 % / 99.9971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617575 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423582 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282284 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423581 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200339 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
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 : 18.4593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 99.8566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.037694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628697 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.300423 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628723 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.300386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0160492033752693
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0160604827542556
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0160626199098903
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0160635789456176
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0160640255197144
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0160640931846832
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0160640654737172
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0160640642627836
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.016064064263
|
|||
|
Final 2-norm of the CC vector function: 3.69771266D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total RSTAR energy: -8.0160492034
|
|||
|
|
|||
|
Total CC3 energy: -8.0160640643
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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= 0.272651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1256860785 3.4200921719
|
|||
|
2 0.2374387667 6.4610375081
|
|||
|
3 0.2726053036 7.4179676533
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.890377985764654
|
|||
|
@@ 1 2 -7.778625297524117
|
|||
|
@@ 1 3 -7.743458760687151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910294 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.228683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.938056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.254643 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.904932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060208
|
|||
|
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= 0.272605
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.125686 3.420092
|
|||
|
2 0.237439 6.461038
|
|||
|
3 0.272605 7.417968
|
|||
|
|
|||
|
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 -7.743458760054637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910294 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.228683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.938056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.254643 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.904932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060208
|
|||
|
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= 0.237439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.125687 3.420110
|
|||
|
2 0.237439 6.461038
|
|||
|
|
|||
|
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 -7.778625288696006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910295 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.228683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.938056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054179
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.125687
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.125689 3.420166
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.890375267995516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910295 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.228683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062337
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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= 0.272292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1115885390 3.0364786082
|
|||
|
2 0.2093789840 5.6974919804
|
|||
|
3 0.2722425972 7.4080979094
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.904475525260613
|
|||
|
@@ 1 2 -7.806685080216325
|
|||
|
@@ 1 3 -7.743821467112504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906500 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.309425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.257422 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.904990 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.255627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 2.4191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.265477 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.931850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031118
|
|||
|
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= 0.272243
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111589 3.036479
|
|||
|
2 0.209379 5.697492
|
|||
|
3 0.272243 7.408098
|
|||
|
|
|||
|
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 -7.743821467305985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906500 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.309425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.257422 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.904990 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.255627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 2.4191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.265477 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.931850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031118
|
|||
|
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= 0.209379
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111588 3.036468
|
|||
|
2 0.209379 5.697484
|
|||
|
|
|||
|
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 -7.806685376472367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906500 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.309425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.5006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.257420 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.904990 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.255626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083494 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024506
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111588 3.036451
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.904476533264354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.3033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906500 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.309425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022849
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.433724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1628943836 4.4325816584
|
|||
|
2 0.2685446733 7.3074722822
|
|||
|
3 0.4336971360 11.8014993998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.853169680638863
|
|||
|
@@ 2 2 -7.747519390981468
|
|||
|
@@ 2 3 -7.582366928212806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879227 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.347737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.360953 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.877731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.947750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190432
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061121
|
|||
|
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= 0.433697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162894 4.432582
|
|||
|
2 0.268545 7.307472
|
|||
|
3 0.433697 11.801499
|
|||
|
|
|||
|
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 -7.582366927956378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879227 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.347737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.360953 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.877731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.947750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190432
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061121
|
|||
|
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= 0.268545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162897 4.432651
|
|||
|
2 0.268547 7.307547
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.747516652875627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879232 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.347724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.360940 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.877736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162898 4.432692
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.853165618614784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879232 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.347724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.392489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1501795439 4.0865932694
|
|||
|
2 0.2617427767 7.1223832600
|
|||
|
3 0.3924602764 10.6793873672
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.865884520369497
|
|||
|
@@ 2 2 -7.754321287598666
|
|||
|
@@ 2 3 -7.623603787900850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874906 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.430077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.449168 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.865332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0041 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.204675 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.965209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028255
|
|||
|
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= 0.392460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150180 4.086593
|
|||
|
2 0.261743 7.122383
|
|||
|
3 0.392460 10.679387
|
|||
|
|
|||
|
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 -7.623603788005163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874906 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.430077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.449168 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.865332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0041 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.204675 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.965209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028255
|
|||
|
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= 0.261743
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150179 4.086586
|
|||
|
2 0.261743 7.122380
|
|||
|
|
|||
|
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 -7.754321411004184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874909 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.430071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.449161 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.865335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150176 4.086503
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.865887847158278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874907 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.430070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027825
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.433724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1628943836 4.4325816584
|
|||
|
2 0.2685446733 7.3074722822
|
|||
|
3 0.4336971360 11.8014993998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.853169680638864
|
|||
|
@@ 3 2 -7.747519390981469
|
|||
|
@@ 3 3 -7.582366928212807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879227 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.347737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.360953 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.877731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.947750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190432
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061121
|
|||
|
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= 0.433697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162894 4.432582
|
|||
|
2 0.268545 7.307472
|
|||
|
3 0.433697 11.801499
|
|||
|
|
|||
|
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 -7.582366927956379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879227 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.347737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.360953 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.877731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.947750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190432
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061121
|
|||
|
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= 0.268545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162897 4.432651
|
|||
|
2 0.268547 7.307547
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.747516652875627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879232 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.347724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.360940 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.877736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061923
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162898 4.432692
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.853165618614783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879232 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.347724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063918
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.392489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1501795439 4.0865932694
|
|||
|
2 0.2617427767 7.1223832600
|
|||
|
3 0.3924602764 10.6793873672
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.865884520369497
|
|||
|
@@ 3 2 -7.754321287598667
|
|||
|
@@ 3 3 -7.623603787900850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874906 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.430077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.449168 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.865332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0041 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.204675 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.965209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028255
|
|||
|
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= 0.392460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150180 4.086593
|
|||
|
2 0.261743 7.122383
|
|||
|
3 0.392460 10.679387
|
|||
|
|
|||
|
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 -7.623603788005163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874906 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.430077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.449168 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.865332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0041 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.204675 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.965209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028255
|
|||
|
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= 0.261743
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150179 4.086586
|
|||
|
2 0.261743 7.122380
|
|||
|
|
|||
|
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 -7.754321411004184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874909 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.430071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.2357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.449161 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.865335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029914
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150176 4.086503
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.865887847158278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874907 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.430070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027825
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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= 0.673451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4197570470 11.4221702798
|
|||
|
2 0.5788971700 15.7525933101
|
|||
|
3 0.6725438707 18.3008496642
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.596307017299679
|
|||
|
@@ 4 2 -7.437166894293857
|
|||
|
@@ 4 3 -7.343520193545006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.943365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188673
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5865 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4135 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.076580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9367
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.630955 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.672544
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419757 11.422171
|
|||
|
2 0.578897 15.752600
|
|||
|
3 0.672544 18.300856
|
|||
|
|
|||
|
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 -7.343519943786767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.943365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188673
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5865 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4135 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.076580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9367
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.630955 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.578897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419758 11.422209
|
|||
|
2 0.578923 15.753304
|
|||
|
|
|||
|
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.437140785280087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.943366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188673
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.076568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618645 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417780 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264293 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417780 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9367
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015314
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419758
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419761 11.422270
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.596303366484639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.943366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188673
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066350
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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= 0.678366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4203340842 11.4378722619
|
|||
|
2 0.5652115898 15.3801897289
|
|||
|
3 0.6774664309 18.4347993417
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.595729980054224
|
|||
|
@@ 4 2 -7.450852474502376
|
|||
|
@@ 4 3 -7.338597633322806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
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 : 18.4348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 99.8568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.037670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
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= 0.677466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420334 11.437872
|
|||
|
2 0.565212 15.380197
|
|||
|
3 0.677467 18.434806
|
|||
|
|
|||
|
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 -7.338597387873175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
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 : 18.4348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 99.8568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.037670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
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= 0.565212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420334 11.437857
|
|||
|
2 0.565244 15.381082
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.450819670021721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 99.9972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
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= 0.420334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420333 11.437839
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.595731214350746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.3612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030738
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total MP2 energy: -8.0075920837
|
|||
|
Total CC2 energy: -8.0077468324
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1353277 | 3.68245 | 29700.992 | 95.85 |
|
|||
|
| ^1A1 | 2 | 0.2468151 | 6.71618 | 54169.654 | 97.27 |
|
|||
|
| ^1A1 | 3 | 0.2798498 | 7.61510 | 61419.941 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1146333 | 3.11933 | 25159.107 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2121352 | 5.77249 | 46558.301 | 99.38 |
|
|||
|
| ^3A1 | 3 | 0.2801888 | 7.62433 | 61494.334 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 |
|
|||
|
| ^1B1 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 |
|
|||
|
| ^1B1 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 |
|
|||
|
| ^3B1 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 |
|
|||
|
| ^3B1 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 |
|
|||
|
| ^1B2 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 |
|
|||
|
| ^1B2 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 |
|
|||
|
| ^3B2 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 |
|
|||
|
| ^3B2 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4315826 | 11.74396 | 94721.424 | 94.94 |
|
|||
|
| ^1A2 | 2 | 0.6812870 | 18.53876 | 149525.214 | 0.28 |
|
|||
|
| ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.266 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4311049 | 11.73096 | 94616.581 | 99.31 |
|
|||
|
| ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.312 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8724191541
|
|||
|
2 ^1A1 -7.7609317271
|
|||
|
3 ^1A1 -7.7278969888
|
|||
|
1 ^3A1 -7.8931135064
|
|||
|
2 ^3A1 -7.7956116022
|
|||
|
3 ^3A1 -7.7275580274
|
|||
|
1 ^1B1 -7.8352227878
|
|||
|
2 ^1B1 -7.7299924328
|
|||
|
3 ^1B1 -7.5633137216
|
|||
|
1 ^3B1 -7.8512179700
|
|||
|
2 ^3B1 -7.7386387819
|
|||
|
3 ^3B1 -7.6085708634
|
|||
|
1 ^1B2 -7.8352227878
|
|||
|
2 ^1B2 -7.7299924328
|
|||
|
3 ^1B2 -7.5633137216
|
|||
|
1 ^3B2 -7.8512179700
|
|||
|
2 ^3B2 -7.7386387819
|
|||
|
3 ^3B2 -7.6085708634
|
|||
|
1 ^1A2 -7.5761642648
|
|||
|
2 ^1A2 -7.3264598217
|
|||
|
3 ^1A2 -7.1919383432
|
|||
|
1 ^3A2 -7.5766419654
|
|||
|
2 ^3A2 -7.3272380387
|
|||
|
3 ^3A2 -7.1919381337
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total RSTAR energy: -8.0077468324
|
|||
|
Total CCSD energy: -8.0160492034
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1257728 | 3.42245 | 27603.937 | 90.33 |
|
|||
|
| ^1A1 | 2 | 0.2374528 | 6.46142 | 52114.859 | 92.68 |
|
|||
|
| ^1A1 | 3 | 0.2726509 | 7.41921 | 59839.964 | 90.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1115881 | 3.03647 | 24490.768 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.2093742 | 5.69736 | 45952.323 | 98.50 |
|
|||
|
| ^3A1 | 3 | 0.2722923 | 7.40945 | 59761.252 | 97.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 |
|
|||
|
| ^1B1 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 |
|
|||
|
| ^1B1 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 |
|
|||
|
| ^3B1 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 |
|
|||
|
| ^3B1 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 |
|
|||
|
| ^1B2 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 |
|
|||
|
| ^1B2 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 |
|
|||
|
| ^3B2 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 |
|
|||
|
| ^3B2 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4198024 | 11.42340 | 92135.978 | 89.03 |
|
|||
|
| ^1A2 | 2 | 0.5798203 | 15.77771 | 127255.853 | 0.58 |
|
|||
|
| ^1A2 | 3 | 0.6734508 | 18.32553 | 147805.355 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4203540 | 11.43841 | 92257.040 | 97.65 |
|
|||
|
| ^3A2 | 2 | 0.5661812 | 15.40657 | 124262.415 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6783658 | 18.45927 | 148884.083 | 0.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8902764097
|
|||
|
2 ^1A1 -7.7785964327
|
|||
|
3 ^1A1 -7.7433982629
|
|||
|
1 ^3A1 -7.9044610544
|
|||
|
2 ^3A1 -7.8066750101
|
|||
|
3 ^3A1 -7.7437568996
|
|||
|
1 ^1B1 -7.8531020980
|
|||
|
2 ^1B1 -7.7474389524
|
|||
|
3 ^1B1 -7.5823248672
|
|||
|
1 ^3B1 -7.8658447211
|
|||
|
2 ^3B1 -7.7542666857
|
|||
|
3 ^3B1 -7.6235599050
|
|||
|
1 ^1B2 -7.8531020980
|
|||
|
2 ^1B2 -7.7474389524
|
|||
|
3 ^1B2 -7.5823248672
|
|||
|
1 ^3B2 -7.8658447211
|
|||
|
2 ^3B2 -7.7542666857
|
|||
|
3 ^3B2 -7.6235599050
|
|||
|
1 ^1A2 -7.5962467951
|
|||
|
2 ^1A2 -7.4362288667
|
|||
|
3 ^1A2 -7.3425984476
|
|||
|
1 ^3A2 -7.5956951956
|
|||
|
2 ^3A2 -7.4498679747
|
|||
|
3 ^3A2 -7.3376833999
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total RSTAR energy: -8.0160492034
|
|||
|
Total CC3 energy: -8.0160640643
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1256888 | 3.42017 | 27585.502 | 90.29 |
|
|||
|
| ^1A1 | 2 | 0.2374388 | 6.46104 | 52111.787 | 92.66 |
|
|||
|
| ^1A1 | 3 | 0.2726053 | 7.41797 | 59829.948 | 90.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1115875 | 3.03645 | 24490.632 | 98.69 |
|
|||
|
| ^3A1 | 2 | 0.2093787 | 5.69748 | 45953.310 | 98.50 |
|
|||
|
| ^3A1 | 3 | 0.2722426 | 7.40810 | 59750.343 | 97.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 |
|
|||
|
| ^1B1 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 |
|
|||
|
| ^1B1 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 |
|
|||
|
| ^3B1 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 |
|
|||
|
| ^3B1 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 |
|
|||
|
| ^1B2 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 |
|
|||
|
| ^1B2 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 |
|
|||
|
| ^3B2 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 |
|
|||
|
| ^3B2 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4197607 | 11.42227 | 92126.824 | 88.99 |
|
|||
|
| ^1A2 | 2 | 0.5789233 | 15.75330 | 127058.972 | 0.59 |
|
|||
|
| ^1A2 | 3 | 0.6725441 | 18.30086 | 147606.372 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4203328 | 11.43784 | 92252.396 | 97.64 |
|
|||
|
| ^3A2 | 2 | 0.5652444 | 15.38108 | 124056.804 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6774667 | 18.43481 | 148686.748 | 0.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8903752680
|
|||
|
2 ^1A1 -7.7786252887
|
|||
|
3 ^1A1 -7.7434587601
|
|||
|
1 ^3A1 -7.9044765333
|
|||
|
2 ^3A1 -7.8066853765
|
|||
|
3 ^3A1 -7.7438214673
|
|||
|
1 ^1B1 -7.8531656186
|
|||
|
2 ^1B1 -7.7475166529
|
|||
|
3 ^1B1 -7.5823669280
|
|||
|
1 ^3B1 -7.8658878472
|
|||
|
2 ^3B1 -7.7543214110
|
|||
|
3 ^3B1 -7.6236037880
|
|||
|
1 ^1B2 -7.8531656186
|
|||
|
2 ^1B2 -7.7475166529
|
|||
|
3 ^1B2 -7.5823669280
|
|||
|
1 ^3B2 -7.8658878472
|
|||
|
2 ^3B2 -7.7543214110
|
|||
|
3 ^3B2 -7.6236037880
|
|||
|
1 ^1A2 -7.5963033665
|
|||
|
2 ^1A2 -7.4371407853
|
|||
|
3 ^1A2 -7.3435199438
|
|||
|
1 ^3A2 -7.5957312144
|
|||
|
2 ^3A2 -7.4508196700
|
|||
|
3 ^3A2 -7.3385973879
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 172.644 26.627
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:05 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 minutes 53 seconds
|
|||
|
Total wall time used in DALTON: 26.68 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:05 2019
|
|||
|
Host name : nazare086.cluster
|