8227 lines
340 KiB
Plaintext
8227 lines
340 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 17:18:14 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 1.100
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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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|
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Symmetry test threshold: 5.00E-06
|
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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3 : 0.00000000 0.00000000 -0.13816438 Isotope 1
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1 : 0.00000000 0.00000000 0.96183562 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
|
|||
|
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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|
|||
|
| 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
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
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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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
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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|
total: 2 4.0000 34 20
|
|||
|
----------------------------------------------------------------------
|
|||
|
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 -0.1381643804
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
|
|||
|
|
|||
|
|
|||
|
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 : 0.582095 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 0.582095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.298594 0.000000 1.000000 0.000000
|
|||
|
IC 0.298594 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1692529.56 MHz ( 56.456709 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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
|
|||
|
-2.617379 -0.465086 -0.149672 -0.071864
|
|||
|
|
|||
|
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 17:18:14 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 -7.29646678593 1.20D+00 -7.30D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.782976
|
|||
|
@ MULPOP Li 0.43; H -0.43;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.37662894580 2.47D-01 -8.02D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.844851
|
|||
|
@ MULPOP Li -0.77; H 0.77;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.38504385951 6.20D-02 -8.41D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.854237
|
|||
|
@ MULPOP Li -1.04; H 1.04;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.38685861136 2.99D-02 -1.81D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855281
|
|||
|
@ MULPOP Li -1.08; H 1.08;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.38760343895 8.19D-03 -7.45D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855312
|
|||
|
@ MULPOP Li -1.10; H 1.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.38767715961 1.91D-03 -7.37D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855272
|
|||
|
@ MULPOP Li -1.10; H 1.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.38768102630 1.27D-04 -3.87D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855284
|
|||
|
@ MULPOP Li -1.10; H 1.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.38768103362 1.12D-05 -7.32D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855286
|
|||
|
@ MULPOP Li -1.10; H 1.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.38768103366 1.61D-06 -4.47D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.855286
|
|||
|
@ MULPOP Li -1.10; H 1.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -7.38768103366 3.38D-07 -1.14D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.387681033663 3.38D-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 -2.71303863 -0.28686352 -0.00181301 0.08791110 0.12946373
|
|||
|
0.35007559 0.36640224 0.64250577 0.79994265 1.61615051
|
|||
|
3.39789649
|
|||
|
|
|||
|
2 B1 0.04236005 0.15790825 0.36613593 1.50833446
|
|||
|
|
|||
|
3 B2 0.04236005 0.15790825 0.36613593 1.50833446
|
|||
|
|
|||
|
4 A2 0.36640224
|
|||
|
|
|||
|
E(LUMO) : -0.00181301 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.28686352 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.28505051 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.023 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.387681033663
|
|||
|
@ Nuclear repulsion: 2.727272727273
|
|||
|
@ Electronic energy: -10.114953760935
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000337923
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:18:14 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 1.0326 0.1015 -0.0703 0.1130 -0.1585 0.0761 -0.0000
|
|||
|
2 Li :s 0.1430 1.2295 -0.1202 0.3790 -0.8410 0.3322 -0.0000
|
|||
|
3 Li :s -0.0377 -0.0934 0.8695 -0.5421 1.6041 0.1533 0.0000
|
|||
|
4 Li :pz 0.0566 0.6522 -0.3487 0.7416 0.7089 -0.0447 -0.0000
|
|||
|
5 Li :pz -0.0058 -0.1149 -0.4143 -1.1575 -0.2517 0.1098 0.0000
|
|||
|
6 Li :dxx -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 -0.5000
|
|||
|
7 Li :dyy -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 0.5000
|
|||
|
8 Li :dzz 0.0093 -0.0210 -0.0015 0.0116 -0.1706 0.4848 0.0000
|
|||
|
9 H :s 0.1710 0.9115 -0.2815 0.2704 -0.1758 0.2957 0.0000
|
|||
|
10 H :s -0.2706 -0.9547 0.2088 -0.3291 -0.2381 -0.5096 0.0000
|
|||
|
11 H :pz -0.0189 -0.0132 0.0177 -0.0293 0.0447 -0.0221 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -0.1498 -0.3073 -4.0720 5.6366
|
|||
|
2 Li :s -1.8269 -0.9505 -11.9017 12.0947
|
|||
|
3 Li :s -0.6933 0.4312 1.4986 -1.3889
|
|||
|
4 Li :pz 0.6020 -0.0846 -2.8124 2.4741
|
|||
|
5 Li :pz -0.2092 -0.2704 0.5167 -0.4354
|
|||
|
6 Li :dxx 0.7363 -0.3372 1.5611 -1.5934
|
|||
|
7 Li :dyy 0.7363 -0.3372 1.5611 -1.5934
|
|||
|
8 Li :dzz 0.9273 -0.2573 0.8985 -1.2677
|
|||
|
9 H :s -0.5210 -2.7905 -0.5367 -0.7971
|
|||
|
10 H :s -0.2142 4.3244 6.9068 -5.9488
|
|||
|
11 H :pz -0.1045 0.0417 1.2505 0.8041
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.1281 -1.2714 0.1114 -0.5698
|
|||
|
2 Li :px 0.9105 0.9096 -0.0249 0.2559
|
|||
|
3 Li :dxz -0.0599 0.0813 0.9949 -0.2751
|
|||
|
4 H :px 0.0230 0.0015 0.0011 1.1305
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.1281 -1.2714 0.1114 -0.5698
|
|||
|
2 Li :py 0.9105 0.9096 -0.0249 0.2559
|
|||
|
3 Li :dyz -0.0599 0.0813 0.9949 -0.2751
|
|||
|
4 H :py 0.0230 0.0015 0.0011 1.1305
|
|||
|
|
|||
|
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 17:18:14 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| 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 : -7.4234431187413472
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.4234409655079645
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.4235983871621851
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.4236081388762409
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.4236034228208494
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.4236050728301022
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.4236051772135863
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.4236049922673635
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -7.4236049933214634
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.423604993321
|
|||
|
Final 2-norm of the CC vector function: 1.25467491D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
|
|||
|
Total MP2 energy: -7.4234431187
|
|||
|
|
|||
|
Total CC2 energy: -7.4236049933
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.0868374457 2.3629670997
|
|||
|
2 0.2222690722 6.0482491205
|
|||
|
3 0.2363934214 6.4325922149
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.336767547587713
|
|||
|
@@ 1 2 -7.201335921161693
|
|||
|
@@ 1 3 -7.187211571903203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.3630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3178 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0236
|
|||
|
|
|||
|
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 | | 0.902480 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.203528 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.335673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.082579 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.081996 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.065778 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.045967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1619 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8511
|
|||
|
|
|||
|
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 | | 0.246742 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.948527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043489 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.044012 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.096658 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050809 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.062605 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7874
|
|||
|
|
|||
|
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 | | 0.299153 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.912915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.046133 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054481 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105413 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100824 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.064364 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.055965 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.047485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195775
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040894
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0617584307 1.6805323868
|
|||
|
2 0.1941429676 5.2828988823
|
|||
|
3 0.2321512809 6.3171577005
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.361846562591174
|
|||
|
@@ 1 2 -7.229462025746688
|
|||
|
@@ 1 3 -7.191453712380180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.6805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 0.3588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5016
|
|||
|
|
|||
|
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 | | 0.875613 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.358079 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.270284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.023824 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.013704 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.031601 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.022651 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.020116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199634
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 0.6757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0924
|
|||
|
|
|||
|
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 | | 0.264953 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.873445 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.360517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054485 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.018108 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023224 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.033439 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199320
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1534 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0058 % / 0.8408 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8219
|
|||
|
|
|||
|
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 | | 0.378353 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.242081 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.881661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043584 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030709 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019450 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.041582 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.032849 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.028897 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.019803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018403
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1451928737 3.9508990718
|
|||
|
2 0.2448953039 6.6639402057
|
|||
|
3 0.4255858858 11.5807810517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.278412119583190
|
|||
|
@@ 2 2 -7.178709689417993
|
|||
|
@@ 2 3 -6.998019107562937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7836
|
|||
|
|
|||
|
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 | | 0.868603 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.451153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1104
|
|||
|
|
|||
|
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 | | 0.445641 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.873878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6290
|
|||
|
|
|||
|
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 | | -0.984336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034982
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1057294124 2.8770436625
|
|||
|
2 0.2310323406 6.2867097837
|
|||
|
3 0.3797896451 10.3346019506
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.317875580943646
|
|||
|
@@ 2 2 -7.192572652767899
|
|||
|
@@ 2 3 -7.043815348263892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0044 % / 0.3601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5340
|
|||
|
|
|||
|
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 | | 0.759770 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.624039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199635
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 0.8890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5335
|
|||
|
|
|||
|
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 | | 0.636256 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.756197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 0.4986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0598
|
|||
|
|
|||
|
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 | | -0.977394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1451928737 3.9508990718
|
|||
|
2 0.2448953039 6.6639402057
|
|||
|
3 0.4255858858 11.5807810517
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.278412119583192
|
|||
|
@@ 3 2 -7.178709689417994
|
|||
|
@@ 3 3 -6.998019107562937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7836
|
|||
|
|
|||
|
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 | | 0.868603 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.451153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1104
|
|||
|
|
|||
|
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 | | 0.445641 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.873878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6290
|
|||
|
|
|||
|
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 | | -0.984336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034982
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1057294124 2.8770436625
|
|||
|
2 0.2310323406 6.2867097837
|
|||
|
3 0.3797896451 10.3346019506
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.317875580943646
|
|||
|
@@ 3 2 -7.192572652767899
|
|||
|
@@ 3 3 -7.043815348263893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0044 % / 0.3601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5340
|
|||
|
|
|||
|
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 | | 0.759770 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.624039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199635
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 0.8890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5335
|
|||
|
|
|||
|
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 | | 0.636256 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.756197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 0.4986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0598
|
|||
|
|
|||
|
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 | | -0.977394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4000521491 10.8859727332
|
|||
|
2 0.6597504425 17.9527227723
|
|||
|
3 0.7739953547 21.0614849735
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.023552844222419
|
|||
|
@@ 4 2 -6.763854550867434
|
|||
|
@@ 4 3 -6.649609638621193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2459
|
|||
|
|
|||
|
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 | | 0.973361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.073014 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.064740 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.064740 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.075733 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.090083 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.082493 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.087043 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.058609 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.048552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194674
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0672
|
|||
|
|
|||
|
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 | | 0.067056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.997269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0615 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 | -0.707107 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
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 0.3946668452 10.7394311600
|
|||
|
2 0.6584471534 17.9172584740
|
|||
|
3 0.7739984478 21.0615691411
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.028938148109587
|
|||
|
@@ 4 2 -6.765157839887797
|
|||
|
@@ 4 3 -6.649606545517796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0042 % / 0.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3504
|
|||
|
|
|||
|
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 | | 0.997576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.033363 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.034559 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.029368 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.025431 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.022800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199516
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9173 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 : 21.0616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0058
|
|||
|
|
|||
|
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 | | -0.005833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
|
|||
|
|
|||
|
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 : -7.4236049933214634
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.4319857327653365
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.4360765391958354
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.4362618867685777
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.4363713799773796
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.4363764944315189
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.4363945590068230
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.4364016125767458
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.4363997777933690
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.4363998672655240
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.4363998513138174
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.4363998448298014
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.436399844830
|
|||
|
Final 2-norm of the CC vector function: 1.94398082D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
|
|||
|
Total RSTAR energy: -7.4236049933
|
|||
|
|
|||
|
Total CCSD energy: -7.4363998448
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.0801494965 2.1809787447
|
|||
|
2 0.2143289884 5.8321884494
|
|||
|
3 0.2289766088 6.2307704779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.356250348284210
|
|||
|
@@ 1 2 -7.222070856476434
|
|||
|
@@ 1 3 -7.207423236003624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1199
|
|||
|
|
|||
|
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 | | 0.872993 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.197718 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.318395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.147713 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170280 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123714 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070919 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.083596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190456
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9719 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1744
|
|||
|
|
|||
|
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 | | 0.931352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125549 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.172306 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096986 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.106842 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9135
|
|||
|
|
|||
|
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 | | 0.314948 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.885238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073630 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086221 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.156702 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151288 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113478 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089144 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189168
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064928
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.0639311754 1.7396557762
|
|||
|
2 0.1899605123 5.1690884846
|
|||
|
3 0.2266394319 6.1671726591
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.372468669452725
|
|||
|
@@ 1 2 -7.246439332542202
|
|||
|
@@ 1 3 -7.209760412909877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0081 % / 0.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1020
|
|||
|
|
|||
|
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 | | 0.881296 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.336050 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.275918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044117 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020261 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048332 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037770 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 2.3452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4495
|
|||
|
|
|||
|
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 | | 0.224476 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.885470 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.337828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.104200 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.032750 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.031673 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044908 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045816 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0052 % / 2.6381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0690
|
|||
|
|
|||
|
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 | | 0.367591 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.235278 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.878437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.062636 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.075332 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.036813 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073486 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056009 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044378 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032516
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1352941877 3.6815421233
|
|||
|
2 0.2385133862 6.4902793898
|
|||
|
3 0.4155981176 11.3090000563
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.301105657115481
|
|||
|
@@ 2 2 -7.197886458676919
|
|||
|
@@ 2 3 -7.020801727181047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.6462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.3538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6636
|
|||
|
|
|||
|
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 | | 0.828577 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.435613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9011
|
|||
|
|
|||
|
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 | | 0.438425 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.837196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189082
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7278
|
|||
|
|
|||
|
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 | | -0.938131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068840
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1057651145 2.8780151653
|
|||
|
2 0.2253902112 6.1331796354
|
|||
|
3 0.3676924320 10.0054200393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.330634730378800
|
|||
|
@@ 2 2 -7.211009633583732
|
|||
|
@@ 2 3 -7.068707412790187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0044 % / 1.6050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8188
|
|||
|
|
|||
|
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 | | 0.770843 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.603005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198384
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 2.6899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0109
|
|||
|
|
|||
|
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 | | 0.598560 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.775095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.9632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0160 % / 57.0208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8679
|
|||
|
|
|||
|
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 | | 0.224459 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.218320 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.575669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 |
|
|||
|
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151045
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1352941877 3.6815421233
|
|||
|
2 0.2385133862 6.4902793898
|
|||
|
3 0.4155981176 11.3090000563
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.301105657115484
|
|||
|
@@ 3 2 -7.197886458676920
|
|||
|
@@ 3 3 -7.020801727181047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.6462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.3538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6636
|
|||
|
|
|||
|
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 | | 0.828577 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.435613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9011
|
|||
|
|
|||
|
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 | | 0.438425 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.837196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189082
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7278
|
|||
|
|
|||
|
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 | | -0.938131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068840
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1057651145 2.8780151653
|
|||
|
2 0.2253902112 6.1331796354
|
|||
|
3 0.3676924320 10.0054200393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.330634730378801
|
|||
|
@@ 3 2 -7.211009633583733
|
|||
|
@@ 3 3 -7.068707412790185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0044 % / 1.6050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8188
|
|||
|
|
|||
|
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 | | 0.770843 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.603005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198384
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 2.6899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0109
|
|||
|
|
|||
|
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 | | 0.598560 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.775095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.9632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0160 % / 57.0208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8679
|
|||
|
|
|||
|
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 | | 0.224459 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.218320 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.575669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 |
|
|||
|
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151045
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3680056916 10.0139442648
|
|||
|
2 0.4456892013 12.1278200954
|
|||
|
3 0.5454839101 14.8433722579
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.068394153259256
|
|||
|
@@ 4 2 -6.990710643507575
|
|||
|
@@ 4 3 -6.890915934734953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.1138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.8862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3081
|
|||
|
|
|||
|
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 | | 0.794436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.225568 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.264021 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.264021 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.285387 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.124991 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.124991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158888
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1278 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.7152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 76.2848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5576
|
|||
|
|
|||
|
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 | | -0.486982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.401967 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399479 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399479 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.311104 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.240310 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.182837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.097396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.174682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8434 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 | -0.668203 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.200524 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.668203 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.200524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
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 0.3877072965 10.5500522068
|
|||
|
2 0.4048286264 11.0159472911
|
|||
|
3 0.5503469104 14.9757012264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.048692548302527
|
|||
|
@@ 4 2 -7.031571218468033
|
|||
|
@@ 4 3 -6.886052934475752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.5254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2083
|
|||
|
|
|||
|
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 | | 0.987271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.088453 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.084915 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059660 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045782 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9992
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197455
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0146 % / 99.9854 %
|
|||
|
|
|||
|
||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 | 0.439183 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.478150 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.478149 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.463833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9302
|
|||
|
|
|||
|
|
|||
|
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 : 14.9757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 99.4102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0766
|
|||
|
|
|||
|
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 | | -0.076337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.665260 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.665251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
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 : -7.4363998448298014
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.4365152361350777
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -7.4365492160600670
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -7.4365636187077637
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -7.4365657281345596
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -7.4365663103652224
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -7.4365663458606681
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -7.4365664518036461
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -7.4365665096497926
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -7.4365665180305749
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.436566518031
|
|||
|
Final 2-norm of the CC vector function: 4.18351699D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
|
|||
|
Total RSTAR energy: -7.4363998448
|
|||
|
|
|||
|
Total CC3 energy: -7.4365665180
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.228977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0795911724 2.1657859730
|
|||
|
2 0.2139821625 5.8227508369
|
|||
|
3 0.2286625083 6.2222233666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.356975345590434
|
|||
|
@@ 1 2 -7.222584355565706
|
|||
|
@@ 1 3 -7.207904009774294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0652
|
|||
|
|
|||
|
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 | | 0.871425 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.198348 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.317556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1293
|
|||
|
|
|||
|
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 | | 0.929786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8741
|
|||
|
|
|||
|
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 | | 0.314394 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.883925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065723
|
|||
|
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= 0.228663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079591 2.165787
|
|||
|
2 0.213982 5.822751
|
|||
|
3 0.228663 6.222224
|
|||
|
|
|||
|
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 -7.207903986620869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0652
|
|||
|
|
|||
|
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 | | 0.871425 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.198348 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.317556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1293
|
|||
|
|
|||
|
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 | | 0.929786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8741
|
|||
|
|
|||
|
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 | | 0.314394 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.883925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065723
|
|||
|
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= 0.213982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079593 2.165826
|
|||
|
2 0.213983 5.822775
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.222583451063620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0652
|
|||
|
|
|||
|
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 | | 0.871426 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.198345 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.317556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150859 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125442 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1293
|
|||
|
|
|||
|
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 | | 0.929786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097952 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060880
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.079593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079608 2.166246
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.356958444135604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0664
|
|||
|
|
|||
|
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 | | 0.871460 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.198341 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.317566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150780 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173489 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125421 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070859 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062010
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.226639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0638698630 1.7379873826
|
|||
|
2 0.1897825531 5.1642459691
|
|||
|
3 0.2263610090 6.1595963867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.372696654992533
|
|||
|
@@ 1 2 -7.246783964918457
|
|||
|
@@ 1 3 -7.210205509005830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9901
|
|||
|
|
|||
|
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 | | 0.881242 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.335555 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.276386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3524
|
|||
|
|
|||
|
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 | | 0.223545 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.885815 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.336451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 2.7179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9767
|
|||
|
|
|||
|
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 | | 0.367514 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.234717 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.878179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033005
|
|||
|
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= 0.226361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.063870 1.737987
|
|||
|
2 0.189783 5.164246
|
|||
|
3 0.226361 6.159596
|
|||
|
|
|||
|
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 -7.210205507405005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9901
|
|||
|
|
|||
|
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 | | 0.881242 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.335555 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.276386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3524
|
|||
|
|
|||
|
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 | | 0.223545 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.885815 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.336451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 2.7179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9767
|
|||
|
|
|||
|
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 | | 0.367514 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.234717 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.878179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033005
|
|||
|
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= 0.189783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.063870 1.737982
|
|||
|
2 0.189783 5.164253
|
|||
|
|
|||
|
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 -7.246783712987304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9901
|
|||
|
|
|||
|
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 | | 0.881242 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.335555 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.276386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 2.4157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3524
|
|||
|
|
|||
|
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 | | 0.223544 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.885816 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.336451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031101
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.063870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.063869 1.737964
|
|||
|
|
|||
|
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 -7.372697514264137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9901
|
|||
|
|
|||
|
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 | | 0.881242 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.335555 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.276386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019920
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.415598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1347932210 3.6679101249
|
|||
|
2 0.2381352372 6.4799894340
|
|||
|
3 0.4109792906 11.1833153801
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.301773297054358
|
|||
|
@@ 2 2 -7.198431280807072
|
|||
|
@@ 2 3 -7.025587227384181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6207
|
|||
|
|
|||
|
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 | | 0.826447 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.435572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8546
|
|||
|
|
|||
|
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 | | 0.439123 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.834975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2952
|
|||
|
|
|||
|
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 | | 0.160472 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.169289 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.156185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191815
|
|||
|
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= 0.410979
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134794 3.667925
|
|||
|
2 0.238136 6.480001
|
|||
|
3 0.410987 11.183525
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.025579526064426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6207
|
|||
|
|
|||
|
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 | | 0.826448 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.435572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8546
|
|||
|
|
|||
|
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 | | 0.439122 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.834976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2952
|
|||
|
|
|||
|
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 | | 0.160469 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.169285 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.156185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191815
|
|||
|
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= 0.238136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134813 3.668445
|
|||
|
2 0.238151 6.480416
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.198415606494104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6217
|
|||
|
|
|||
|
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 | | 0.826503 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.435565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
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 | | 0.439104 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.835027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066101
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134813
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134824 3.668759
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.301742110265150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6217
|
|||
|
|
|||
|
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 | | 0.826503 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.435565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.367692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1055873686 2.8731784550
|
|||
|
2 0.2251106465 6.1255722914
|
|||
|
3 0.3602796416 9.8037077494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.330979149418259
|
|||
|
@@ 2 2 -7.211455871540474
|
|||
|
@@ 2 3 -7.076286876473779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6865
|
|||
|
|
|||
|
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 | | 0.770651 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.602831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597753 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.775226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.2591 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0200 % / 79.7209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5040
|
|||
|
|
|||
|
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 | | 0.255240 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.199084 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.312403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
|
|||
|
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178596
|
|||
|
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= 0.360280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105588 2.873185
|
|||
|
2 0.225111 6.125575
|
|||
|
3 0.360291 9.804010
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.076275783705736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770652 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.602831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597753 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.775226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.2585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0200 % / 79.7215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5040
|
|||
|
|
|||
|
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 | | 0.255230 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.199079 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.312405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
|
|||
|
| 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178596
|
|||
|
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= 0.225111
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105589 2.873236
|
|||
|
2 0.225112 6.125619
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.211454140284729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770655 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.602827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597748 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.775230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.105589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105591 2.873280
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.330975405679102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770655 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.602827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.415598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1347932210 3.6679101249
|
|||
|
2 0.2381352372 6.4799894340
|
|||
|
3 0.4109792906 11.1833153801
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.301773297054360
|
|||
|
@@ 3 2 -7.198431280807072
|
|||
|
@@ 3 3 -7.025587227384180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6207
|
|||
|
|
|||
|
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 | | 0.826447 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.435572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8546
|
|||
|
|
|||
|
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 | | 0.439123 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.834975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2952
|
|||
|
|
|||
|
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 | | 0.160472 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.169289 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.156185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191815
|
|||
|
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= 0.410979
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134794 3.667925
|
|||
|
2 0.238136 6.480001
|
|||
|
3 0.410987 11.183525
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.025579526064427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6207
|
|||
|
|
|||
|
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 | | 0.826448 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.435572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8546
|
|||
|
|
|||
|
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 | | 0.439122 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.834976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2952
|
|||
|
|
|||
|
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 | | 0.160469 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.169285 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.156185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191815
|
|||
|
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= 0.238136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134813 3.668445
|
|||
|
2 0.238151 6.480416
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.198415606494104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6217
|
|||
|
|
|||
|
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 | | 0.826503 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.435565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
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 | | 0.439104 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.835027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066101
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134813
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134824 3.668759
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.301742110265151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6217
|
|||
|
|
|||
|
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 | | 0.826503 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.435565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.367692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1055873686 2.8731784550
|
|||
|
2 0.2251106465 6.1255722914
|
|||
|
3 0.3602796416 9.8037077494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.330979149418260
|
|||
|
@@ 3 2 -7.211455871540474
|
|||
|
@@ 3 3 -7.076286876473780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6865
|
|||
|
|
|||
|
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 | | 0.770651 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.602831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597753 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.775226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.2591 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0200 % / 79.7209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5040
|
|||
|
|
|||
|
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 | | 0.255240 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.199084 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.312403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
|
|||
|
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178596
|
|||
|
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= 0.360280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105588 2.873185
|
|||
|
2 0.225111 6.125575
|
|||
|
3 0.360291 9.804010
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.076275783705737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770652 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.602831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597753 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.775226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.2585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0200 % / 79.7215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5040
|
|||
|
|
|||
|
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 | | 0.255230 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.199079 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.312405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 |
|
|||
|
| 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178596
|
|||
|
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= 0.225111
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105589 2.873236
|
|||
|
2 0.225112 6.125619
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.211454140284729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770655 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.602827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.7676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9235
|
|||
|
|
|||
|
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 | | 0.597748 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.775230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033293
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.105589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105591 2.873280
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.330975405679103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6866
|
|||
|
|
|||
|
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 | | 0.770655 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.602827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025802
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.545484
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3655572491 9.9473187553
|
|||
|
2 0.4401407548 11.9768391843
|
|||
|
3 0.5381621932 14.6441382060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.071009268955217
|
|||
|
@@ 4 2 -6.996425763266943
|
|||
|
@@ 4 3 -6.898404324847974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.7041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.2959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2172
|
|||
|
|
|||
|
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 | | 0.772678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241869 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280794 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280794 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299570 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128172 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154537
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.7014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 73.2986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6036
|
|||
|
|
|||
|
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 | | -0.516734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394356 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388879 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388879 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297865 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247271 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6441 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 | -0.669382 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
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= 0.538162
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365561 9.947432
|
|||
|
2 0.440150 11.977079
|
|||
|
3 0.538174 14.644463
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -6.898392400962372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.7095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.2905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2174
|
|||
|
|
|||
|
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 | | 0.772713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241842 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280767 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280767 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299549 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128167 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.6961 %
|
|||
|
|
|||
|
Double Excitation Contribution : 73.3039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6035
|
|||
|
|
|||
|
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 | | -0.516682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394372 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388898 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388898 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297886 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247266 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6445 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 | -0.669382 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
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= 0.440150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365615 9.948901
|
|||
|
2 0.440264 11.980204
|
|||
|
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= 0.440264
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365615 9.948899
|
|||
|
2 0.440264 11.980201
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -6.996302230143247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.7833 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.2167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2192
|
|||
|
|
|||
|
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 | | 0.773191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241464 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280402 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280402 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299279 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128102 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.6285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 73.3715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6024
|
|||
|
|
|||
|
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 | | -0.516028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394581 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.389148 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.389148 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.298147 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247148 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171314
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.365615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365654 9.949960
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.070912193176428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.8000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.2000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2197
|
|||
|
|
|||
|
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 | | 0.773299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241369 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280323 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280323 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299226 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128103 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126807
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.550347
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3874295839 10.5424952620
|
|||
|
2 0.3974682252 10.8156605883
|
|||
|
3 0.5430417172 14.7769168101
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.049136934125332
|
|||
|
@@ 4 2 -7.039098292790614
|
|||
|
@@ 4 3 -6.893524800783146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1017
|
|||
|
|
|||
|
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 | | 0.986831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9992
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8157 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
|
|||
|
|
|||
|
||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 | 0.440674 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9322
|
|||
|
|
|||
|
|
|||
|
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 : 14.7769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0076 % / 99.3841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0782
|
|||
|
|
|||
|
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 | | -0.077998 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9456
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199391
|
|||
|
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= 0.543042
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387430 10.542498
|
|||
|
2 0.397480 10.815981
|
|||
|
3 0.543054 14.777240
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -6.893512920073526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1017
|
|||
|
|
|||
|
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 | | 0.986831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9992
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
|
|||
|
|
|||
|
||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 | 0.440674 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9322
|
|||
|
|
|||
|
|
|||
|
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 : 14.7772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0076 % / 99.3842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0782
|
|||
|
|
|||
|
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 | | -0.077993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9456
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015599
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199391
|
|||
|
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= 0.397480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387432 10.542550
|
|||
|
2 0.397706 10.822131
|
|||
|
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= 0.397706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387432 10.542550
|
|||
|
2 0.397706 10.822122
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.038860853106516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1017
|
|||
|
|
|||
|
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 | | 0.986831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9992
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0150 % / 99.9850 %
|
|||
|
|
|||
|
||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 | 0.440655 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479116 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479116 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9322
|
|||
|
|
|||
|
|
|||
|
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= 0.387432
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387432 10.542554
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.049134777026579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 2.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1017
|
|||
|
|
|||
|
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 | | 0.986831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9992
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032346
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
Total MP2 energy: -7.4234431187
|
|||
|
Total CC2 energy: -7.4236049933
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0868374 | 2.36297 | 19058.616 | 97.32 |
|
|||
|
| ^1A1 | 2 | 0.2222691 | 6.04825 | 48782.422 | 97.16 |
|
|||
|
| ^1A1 | 3 | 0.2363934 | 6.43259 | 51882.359 | 95.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0617584 | 1.68053 | 13554.409 | 99.63 |
|
|||
|
| ^3A1 | 2 | 0.1941430 | 5.28290 | 42609.456 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2321513 | 6.31716 | 50951.316 | 99.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 |
|
|||
|
| ^1B1 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 |
|
|||
|
| ^1B1 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 |
|
|||
|
| ^3B1 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 |
|
|||
|
| ^3B1 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 |
|
|||
|
| ^1B2 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 |
|
|||
|
| ^1B2 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 |
|
|||
|
| ^3B2 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 |
|
|||
|
| ^3B2 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4000521 | 10.88597 | 87801.297 | 94.74 |
|
|||
|
| ^1A2 | 2 | 0.6597504 | 17.95272 | 144798.484 | 0.45 |
|
|||
|
| ^1A2 | 3 | 0.7739954 | 21.06148 | 169872.344 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3946668 | 10.73943 | 86619.360 | 99.52 |
|
|||
|
| ^3A2 | 2 | 0.6584472 | 17.91726 | 144512.445 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7739984 | 21.06157 | 169873.022 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.3367675476
|
|||
|
2 ^1A1 -7.2013359212
|
|||
|
3 ^1A1 -7.1872115719
|
|||
|
1 ^3A1 -7.3618465626
|
|||
|
2 ^3A1 -7.2294620257
|
|||
|
3 ^3A1 -7.1914537124
|
|||
|
1 ^1B1 -7.2784121196
|
|||
|
2 ^1B1 -7.1787096894
|
|||
|
3 ^1B1 -6.9980191076
|
|||
|
1 ^3B1 -7.3178755809
|
|||
|
2 ^3B1 -7.1925726528
|
|||
|
3 ^3B1 -7.0438153483
|
|||
|
1 ^1B2 -7.2784121196
|
|||
|
2 ^1B2 -7.1787096894
|
|||
|
3 ^1B2 -6.9980191076
|
|||
|
1 ^3B2 -7.3178755809
|
|||
|
2 ^3B2 -7.1925726528
|
|||
|
3 ^3B2 -7.0438153483
|
|||
|
1 ^1A2 -7.0235528442
|
|||
|
2 ^1A2 -6.7638545509
|
|||
|
3 ^1A2 -6.6496096386
|
|||
|
1 ^3A2 -7.0289381481
|
|||
|
2 ^3A2 -6.7651578399
|
|||
|
3 ^3A2 -6.6496065455
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
Total RSTAR energy: -7.4236049933
|
|||
|
Total CCSD energy: -7.4363998448
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0801495 | 2.18098 | 17590.781 | 90.68 |
|
|||
|
| ^1A1 | 2 | 0.2143290 | 5.83219 | 47039.775 | 90.97 |
|
|||
|
| ^1A1 | 3 | 0.2289766 | 6.23077 | 50254.556 | 89.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0639312 | 1.73966 | 14031.271 | 99.03 |
|
|||
|
| ^3A1 | 2 | 0.1899605 | 5.16909 | 41691.513 | 97.65 |
|
|||
|
| ^3A1 | 3 | 0.2266394 | 6.16717 | 49741.605 | 97.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 |
|
|||
|
| ^1B1 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 |
|
|||
|
| ^1B1 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 |
|
|||
|
| ^3B1 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 |
|
|||
|
| ^3B1 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 |
|
|||
|
| ^1B2 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 |
|
|||
|
| ^1B2 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 |
|
|||
|
| ^3B2 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 |
|
|||
|
| ^3B2 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3680057 | 10.01394 | 80767.913 | 63.11 |
|
|||
|
| ^1A2 | 2 | 0.4456892 | 12.12782 | 97817.472 | 23.72 |
|
|||
|
| ^1A2 | 3 | 0.5454839 | 14.84337 | 119719.879 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3877073 | 10.55005 | 85091.915 | 97.47 |
|
|||
|
| ^3A2 | 2 | 0.4048286 | 11.01595 | 88849.613 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.5503469 | 14.97570 | 120787.184 | 0.58 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.3562503483
|
|||
|
2 ^1A1 -7.2220708565
|
|||
|
3 ^1A1 -7.2074232360
|
|||
|
1 ^3A1 -7.3724686695
|
|||
|
2 ^3A1 -7.2464393325
|
|||
|
3 ^3A1 -7.2097604129
|
|||
|
1 ^1B1 -7.3011056571
|
|||
|
2 ^1B1 -7.1978864587
|
|||
|
3 ^1B1 -7.0208017272
|
|||
|
1 ^3B1 -7.3306347304
|
|||
|
2 ^3B1 -7.2110096336
|
|||
|
3 ^3B1 -7.0687074128
|
|||
|
1 ^1B2 -7.3011056571
|
|||
|
2 ^1B2 -7.1978864587
|
|||
|
3 ^1B2 -7.0208017272
|
|||
|
1 ^3B2 -7.3306347304
|
|||
|
2 ^3B2 -7.2110096336
|
|||
|
3 ^3B2 -7.0687074128
|
|||
|
1 ^1A2 -7.0683941533
|
|||
|
2 ^1A2 -6.9907106435
|
|||
|
3 ^1A2 -6.8909159347
|
|||
|
1 ^3A2 -7.0486925483
|
|||
|
2 ^3A2 -7.0315712185
|
|||
|
3 ^3A2 -6.8860529345
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.3876810337
|
|||
|
Total RSTAR energy: -7.4363998448
|
|||
|
Total CC3 energy: -7.4365665180
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0796081 | 2.16625 | 17471.953 | 90.39 |
|
|||
|
| ^1A1 | 2 | 0.2139831 | 5.82278 | 46963.854 | 90.73 |
|
|||
|
| ^1A1 | 3 | 0.2286625 | 6.22222 | 50185.624 | 89.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0638690 | 1.73796 | 14017.626 | 99.01 |
|
|||
|
| ^3A1 | 2 | 0.1897828 | 5.16425 | 41652.511 | 97.58 |
|
|||
|
| ^3A1 | 3 | 0.2263610 | 6.15960 | 49680.499 | 97.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 |
|
|||
|
| ^1B1 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 |
|
|||
|
| ^1B1 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 |
|
|||
|
| ^3B1 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 |
|
|||
|
| ^3B1 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 |
|
|||
|
| ^1B2 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 |
|
|||
|
| ^1B2 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 |
|
|||
|
| ^3B2 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 |
|
|||
|
| ^3B2 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3656543 | 9.94996 | 80251.847 | 59.80 |
|
|||
|
| ^1A2 | 2 | 0.4402643 | 11.98020 | 96626.841 | 26.63 |
|
|||
|
| ^1A2 | 3 | 0.5381741 | 14.64446 | 118115.565 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3874317 | 10.54255 | 85031.438 | 97.38 |
|
|||
|
| ^3A2 | 2 | 0.3977057 | 10.82212 | 87286.303 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.5430536 | 14.77724 | 119186.487 | 0.61 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.3569584441
|
|||
|
2 ^1A1 -7.2225834511
|
|||
|
3 ^1A1 -7.2079039866
|
|||
|
1 ^3A1 -7.3726975143
|
|||
|
2 ^3A1 -7.2467837130
|
|||
|
3 ^3A1 -7.2102055074
|
|||
|
1 ^1B1 -7.3017421103
|
|||
|
2 ^1B1 -7.1984156065
|
|||
|
3 ^1B1 -7.0255795261
|
|||
|
1 ^3B1 -7.3309754057
|
|||
|
2 ^3B1 -7.2114541403
|
|||
|
3 ^3B1 -7.0762757837
|
|||
|
1 ^1B2 -7.3017421103
|
|||
|
2 ^1B2 -7.1984156065
|
|||
|
3 ^1B2 -7.0255795261
|
|||
|
1 ^3B2 -7.3309754057
|
|||
|
2 ^3B2 -7.2114541403
|
|||
|
3 ^3B2 -7.0762757837
|
|||
|
1 ^1A2 -7.0709121932
|
|||
|
2 ^1A2 -6.9963022301
|
|||
|
3 ^1A2 -6.8983924010
|
|||
|
1 ^3A2 -7.0491347770
|
|||
|
2 ^3A2 -7.0388608531
|
|||
|
3 ^3A2 -6.8935129201
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 261.393 39.674
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:18:54 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 22 seconds
|
|||
|
Total wall time used in DALTON: 39.73 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:18:54 2019
|
|||
|
Host name : nazare086.cluster
|