8395 lines
352 KiB
Plaintext
8395 lines
352 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:25:59 2019
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Host name : nazare077.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
|
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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1 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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SYMADD: Requested addition of symmetry
|
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--------------------------------------
|
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Symmetry test threshold: 5.00E-06
|
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|
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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 -0.36425155 Isotope 1
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1 : 0.00000000 0.00000000 2.53574845 Isotope 1
|
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|
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The following elements were found: X Y
|
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
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|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
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B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
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|
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|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
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H 1.007825
|
|||
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|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
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
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
|||
|
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 65 50
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3642515482
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.534614 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.534614
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.075351 0.000000 1.000000 0.000000
|
|||
|
IC 2.075351 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 243514.95 MHz ( 8.122785 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.034482758621 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 1.44299381 3.66772418 12.23421098
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.30 seconds
|
|||
|
Total CPU time used in HERMIT: 0.32 seconds
|
|||
|
Total wall time used in HERMIT: 0.10 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
|
|||
|
-2.484879 -0.581161 -0.168838 -0.069122
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.10 seconds
|
|||
|
WALL time used in FORMSUP is 0.01 seconds
|
|||
|
@ 1 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.961822
|
|||
|
@ MULPOP Li 0.64; H -0.64;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991132
|
|||
|
@ MULPOP Li 0.45; H -0.45;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996242
|
|||
|
@ MULPOP Li 0.36; H -0.36;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996631
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996580
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996575
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996573
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996573
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.986111739507 2.90D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703
|
|||
|
0.19292076 0.22958259 0.29468415 0.38752510 0.42380815
|
|||
|
0.58418884 0.72349258 0.77935629 0.83426337 0.92305005
|
|||
|
1.10130027 1.34334100 1.65588868 2.68784552 3.70099839
|
|||
|
3.91414670 4.63711214
|
|||
|
|
|||
|
2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
|
|||
|
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
|
|||
|
4.40685239
|
|||
|
|
|||
|
3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
|
|||
|
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
|
|||
|
4.40685239
|
|||
|
|
|||
|
4 A2 0.22958259 0.72349258 0.77935629 3.70099839
|
|||
|
|
|||
|
E(LUMO) : 0.00010517 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30462971 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30473487 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.194 0.024
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.986111739507
|
|||
|
@ Nuclear repulsion: 1.034482758621
|
|||
|
@ Electronic energy: -9.020594498128
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000289986
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000
|
|||
|
2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000
|
|||
|
3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000
|
|||
|
4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000
|
|||
|
5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000
|
|||
|
6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000
|
|||
|
7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000
|
|||
|
8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198
|
|||
|
9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198
|
|||
|
10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000
|
|||
|
11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809
|
|||
|
12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809
|
|||
|
13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000
|
|||
|
14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235
|
|||
|
15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235
|
|||
|
16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000
|
|||
|
17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000
|
|||
|
18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000
|
|||
|
19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000
|
|||
|
21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000
|
|||
|
24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000
|
|||
|
2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000
|
|||
|
3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000
|
|||
|
4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000
|
|||
|
5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000
|
|||
|
6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000
|
|||
|
7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000
|
|||
|
8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156
|
|||
|
9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156
|
|||
|
10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000
|
|||
|
11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972
|
|||
|
12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972
|
|||
|
13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000
|
|||
|
14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704
|
|||
|
15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704
|
|||
|
16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000
|
|||
|
17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000
|
|||
|
18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000
|
|||
|
19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000
|
|||
|
20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000
|
|||
|
21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000
|
|||
|
22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029
|
|||
|
23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029
|
|||
|
24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
|
|||
|
2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
|
|||
|
3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
|
|||
|
4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000
|
|||
|
5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
|
|||
|
6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
|
|||
|
7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
|
|||
|
8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
|
|||
|
9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
|
|||
|
10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
|
|||
|
11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.8654 -1.0021 -0.7722
|
|||
|
2 Li :px 1.5898 0.6253 0.4658
|
|||
|
3 Li :px 2.6728 0.3629 0.2771
|
|||
|
4 Li :dxz 0.0313 -0.8973 -0.3304
|
|||
|
5 Li :dxz 0.0095 -0.0103 0.1820
|
|||
|
6 Li :fxxx 0.4304 0.0669 0.0271
|
|||
|
7 Li :fxyy 0.4304 0.0669 0.0271
|
|||
|
8 Li :fxzz 0.4505 -0.6068 -0.0791
|
|||
|
9 H :px 0.0052 -0.1334 0.3833
|
|||
|
10 H :px -0.0576 1.7564 -0.0040
|
|||
|
11 H :dxz 0.0074 -0.0052 -0.9784
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
|
|||
|
2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
|
|||
|
3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
|
|||
|
4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000
|
|||
|
5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
|
|||
|
6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
|
|||
|
7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
|
|||
|
8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
|
|||
|
9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
|
|||
|
10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
|
|||
|
11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.8654 -1.0021 -0.7722
|
|||
|
2 Li :py 1.5898 0.6253 0.4658
|
|||
|
3 Li :py 2.6728 0.3629 0.2771
|
|||
|
4 Li :dyz 0.0313 -0.8973 -0.3304
|
|||
|
5 Li :dyz 0.0095 -0.0103 0.1820
|
|||
|
6 Li :fxxy 0.4304 0.0669 0.0271
|
|||
|
7 Li :fyyy 0.4304 0.0669 0.0271
|
|||
|
8 Li :fyzz 0.4505 -0.6068 -0.0791
|
|||
|
9 H :py 0.0052 -0.1334 0.3833
|
|||
|
10 H :py -0.0576 1.7564 -0.0040
|
|||
|
11 H :dyz 0.0074 -0.0052 -0.9784
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968
|
|||
|
2 Li :dxy 1.1619 0.7943 0.4457 0.0179
|
|||
|
3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644
|
|||
|
4 H :dxy 0.0015 -0.0058 0.0083 1.0185
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.26 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4402
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0137578207204481
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0137546124090022
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0138479084934353
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0138530047596355
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0138513980916013
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0138520026190463
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0138520765726309
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0138520596719278
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0138520607519883
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.013852060752
|
|||
|
Final 2-norm of the CC vector function: 1.73009227D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total MP2 energy: -8.0137578207
|
|||
|
|
|||
|
Total CC2 energy: -8.0138520608
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1452810880 3.9532995030
|
|||
|
2 0.2417412060 6.5781128357
|
|||
|
3 0.2606089179 7.0915293924
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.868570972788491
|
|||
|
@@ 1 2 -7.772110854756384
|
|||
|
@@ 1 3 -7.753243142893486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910587 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.202813 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.274374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089164 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.108782 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077494 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.050647 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.868435 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.444043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056053 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091414 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070229 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053167 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056720 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7811
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.348121 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.386301 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.812333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.041736 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.095302 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.043629 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081914 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041157 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069417 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.052731 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195764
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040945
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1263394842 3.4378722464
|
|||
|
2 0.2166885937 5.8963965783
|
|||
|
3 0.2581048921 7.0233913853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.887512576518135
|
|||
|
@@ 1 2 -7.797163467006038
|
|||
|
@@ 1 3 -7.755747168657440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.863599 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.359508 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.200904 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.232958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029038 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030953 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021758 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.281304 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.779071 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.464802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047097 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.018967 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019182 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019280 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.020490 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028608 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.016738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9865 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0135 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.393905 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.290202 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.797859 |
|
|||
|
| 1 1 | 4 1 | 4 | | -0.291088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044938 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029388 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027985 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042752 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033302 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.022698 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020135
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1809833676 4.9248079521
|
|||
|
2 0.2659610830 7.2371692139
|
|||
|
3 0.3444867349 9.3739608992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.832868693124064
|
|||
|
@@ 2 2 -7.747890977772287
|
|||
|
@@ 2 3 -7.669365325829534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.837902 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.475274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.494801 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.819139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.966628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 |
|
|||
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196110
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039252
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1639889415 4.4623660924
|
|||
|
2 0.2585240011 7.0347959218
|
|||
|
3 0.3211314477 8.7384312039
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.849863119286182
|
|||
|
@@ 2 2 -7.755328059637741
|
|||
|
@@ 2 3 -7.692720613100805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9909
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.767723 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.550354 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.280052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.622328 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.714349 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.225835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.350372 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.916965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017268
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1809833676 4.9248079521
|
|||
|
2 0.2659610830 7.2371692139
|
|||
|
3 0.3444867349 9.3739608992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.832868693124065
|
|||
|
@@ 3 2 -7.747890977772289
|
|||
|
@@ 3 3 -7.669365325829535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.837902 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.475274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.494801 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.819139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.966628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 |
|
|||
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196110
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039252
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1639889415 4.4623660924
|
|||
|
2 0.2585240011 7.0347959218
|
|||
|
3 0.3211314477 8.7384312039
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.849863119286182
|
|||
|
@@ 3 2 -7.755328059637743
|
|||
|
@@ 3 3 -7.692720613100805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9909
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.767723 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.550354 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.280052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.622328 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.714349 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.225835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.350372 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.916965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017268
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3394186972 9.2360525769
|
|||
|
2 0.6789602694 18.4754487540
|
|||
|
3 0.7649448362 20.8152078359
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.674433363574594
|
|||
|
@@ 4 2 -7.334891791350769
|
|||
|
@@ 4 3 -7.248907224601290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.973875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.090169 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.097488 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.090432 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.056237 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.076590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.026539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.0101 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.9899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3335
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | 0.228906 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.210799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.667245 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.667245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.063278
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189726
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.214
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.215
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3401256673 9.2552902117
|
|||
|
2 0.6787031451 18.4684520468
|
|||
|
3 0.7662011627 20.8493942211
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.673726393482352
|
|||
|
@@ 4 2 -7.335148915614591
|
|||
|
@@ 4 3 -7.247650898024260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1991 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.992130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.038269 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.044219 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.036643 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.027974 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.038513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 93.3269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | 0.196626 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.167174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.682933 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.682912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051665
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193212
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0138520607519883
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0192569306751000
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0219291390806191
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0220071304802794
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0220527177218077
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0220536682688799
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0220536520444750
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0220550900104222
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0220556540060066
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0220555437465215
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0220554990300137
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0220554919698337
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.022055491970
|
|||
|
Final 2-norm of the CC vector function: 6.61043778D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total RSTAR energy: -8.0138520608
|
|||
|
|
|||
|
Total CCSD energy: -8.0220554920
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1365591716 3.7159640850
|
|||
|
2 0.2338281491 6.3627876056
|
|||
|
3 0.2547212453 6.9313176719
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.885496320398086
|
|||
|
@@ 1 2 -7.788227342820935
|
|||
|
@@ 1 3 -7.767334246685712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.880672 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.209665 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.270270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.837431 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.448634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.357114 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.386606 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.782293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057368
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1233363115 3.3561517597
|
|||
|
2 0.2134518137 5.8083193117
|
|||
|
3 0.2525063939 6.8710484995
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.898719180454165
|
|||
|
@@ 1 2 -7.808603678314677
|
|||
|
@@ 1 3 -7.769549098082156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.870577 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.337191 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.218809 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.216227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.225248 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.791778 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.469096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.396028 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.316112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.790142 |
|
|||
|
| 1 1 | 4 1 | 4 | | -0.266591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029378
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725053231 4.6941086253
|
|||
|
2 0.2592804688 7.0553804539
|
|||
|
3 0.3354610183 9.1283586554
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.849550168865525
|
|||
|
@@ 2 2 -7.762775023197829
|
|||
|
@@ 2 3 -7.686594473706520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584490329 4.3116175131
|
|||
|
2 0.2531762800 6.8892770288
|
|||
|
3 0.3149572171 8.5704218456
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.863606459027400
|
|||
|
@@ 2 2 -7.768879211938852
|
|||
|
@@ 2 3 -7.707098274820195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725053231 4.6941086253
|
|||
|
2 0.2592804688 7.0553804539
|
|||
|
3 0.3354610183 9.1283586554
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.849550168865523
|
|||
|
@@ 3 2 -7.762775023197831
|
|||
|
@@ 3 3 -7.686594473706520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584490329 4.3116175131
|
|||
|
2 0.2531762800 6.8892770288
|
|||
|
3 0.3149572171 8.5704218456
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.863606459027399
|
|||
|
@@ 3 2 -7.768879211938853
|
|||
|
@@ 3 3 -7.707098274820196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3315776045 9.0226855907
|
|||
|
2 0.5737628302 15.6128808173
|
|||
|
3 0.6934927355 18.8708972732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.690477887496954
|
|||
|
@@ 4 2 -7.448292661794272
|
|||
|
@@ 4 3 -7.328562756444319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.949443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.032904 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.113043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.0634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.062799 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.186223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196024
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3314629480 9.0195656289
|
|||
|
2 0.5664022634 15.4125896071
|
|||
|
3 0.6757472095 18.3880169467
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.690592543986943
|
|||
|
@@ 4 2 -7.455653228558699
|
|||
|
@@ 4 3 -7.346308282462778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.392457 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.017852 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.052582 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.052200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199418
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0220554919698337
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0220554993623345
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.022055499362
|
|||
|
Final 2-norm of the CC vector function: 2.37127074D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
|
|||
|
Total RSTAR energy: -8.0220554920
|
|||
|
|
|||
|
Total CC3 energy: -8.0220554994
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1365591853 3.7159644576
|
|||
|
2 0.2338281485 6.3627875873
|
|||
|
3 0.2547212490 6.9313177732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.885496314097512
|
|||
|
@@ 1 2 -7.788227350887215
|
|||
|
@@ 1 3 -7.767334250354130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.880672 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.209665 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.270270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.837431 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.448634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.357114 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.386606 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.782293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057368
|
|||
|
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= 0.254721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136559 3.715964
|
|||
|
2 0.233828 6.362788
|
|||
|
3 0.254721 6.931318
|
|||
|
|
|||
|
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 -7.767334250354131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.880672 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.209665 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.270270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.837431 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.448634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.357114 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.386606 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.782293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057368
|
|||
|
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= 0.233828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136559 3.715964
|
|||
|
2 0.233828 6.362788
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.788227350887215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.880672 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.209665 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.270270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.837431 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.448634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057134
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136559 3.715964
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.885496314097512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.880672 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.209665 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.270270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060811
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.252506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1233363068 3.3561516314
|
|||
|
2 0.2134518253 5.8083196283
|
|||
|
3 0.2525063990 6.8710486375
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.898719192560191
|
|||
|
@@ 1 2 -7.808603674070345
|
|||
|
@@ 1 3 -7.769549100406736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.870577 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.337191 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.218810 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.216227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.225248 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.791778 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.469096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.396028 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.316112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.790142 |
|
|||
|
| 1 1 | 4 1 | 4 | | -0.266591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029378
|
|||
|
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= 0.252506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.123336 3.356152
|
|||
|
2 0.213452 5.808320
|
|||
|
3 0.252506 6.871049
|
|||
|
|
|||
|
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 -7.769549100406736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.870577 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.337191 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.218810 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.216227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.225248 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.791778 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.469096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.396028 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.316112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.790142 |
|
|||
|
| 1 1 | 4 1 | 4 | | -0.266591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029378
|
|||
|
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= 0.213452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.123336 3.356152
|
|||
|
2 0.213452 5.808320
|
|||
|
|
|||
|
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 -7.808603674070345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.870577 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.337191 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.218810 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.216227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.225248 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.791778 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.469096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025054
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.123336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.123336 3.356152
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.898719192560191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.870577 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.337191 |
|
|||
|
| 1 1 | 3 1 | 3 | | -0.218810 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.216227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022760
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.335461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725053264 4.6941087136
|
|||
|
2 0.2592804719 7.0553805378
|
|||
|
3 0.3354610204 9.1283587137
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.849550173011051
|
|||
|
@@ 2 2 -7.762775027506718
|
|||
|
@@ 2 3 -7.686594478958789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
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= 0.335461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
2 0.259280 7.055381
|
|||
|
3 0.335461 9.128359
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.686594478958789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
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= 0.259280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
2 0.259280 7.055381
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.762775027506719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172505
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.849550173011051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314957
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584490383 4.3116176596
|
|||
|
2 0.2531762851 6.8892771666
|
|||
|
3 0.3149572243 8.5704220408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.863606461035356
|
|||
|
@@ 2 2 -7.768879214267600
|
|||
|
@@ 2 3 -7.707098275039094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
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= 0.314957
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
2 0.253176 6.889277
|
|||
|
3 0.314957 8.570422
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.707098275039094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
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= 0.253176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
2 0.253176 6.889277
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.768879214267600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.158449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.863606461035356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.335461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725053264 4.6941087136
|
|||
|
2 0.2592804719 7.0553805378
|
|||
|
3 0.3354610204 9.1283587137
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.849550173011051
|
|||
|
@@ 3 2 -7.762775027506718
|
|||
|
@@ 3 3 -7.686594478958789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
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= 0.335461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
2 0.259280 7.055381
|
|||
|
3 0.335461 9.128359
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.686594478958789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.937000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059813
|
|||
|
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= 0.259280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
2 0.259280 7.055381
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.762775027506718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.506181 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.784386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059441
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172505
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172505 4.694109
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.849550173011051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.804830 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.477441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061989
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314957
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584490383 4.3116176596
|
|||
|
2 0.2531762851 6.8892771666
|
|||
|
3 0.3149572243 8.5704220408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.863606461035356
|
|||
|
@@ 3 2 -7.768879214267600
|
|||
|
@@ 3 3 -7.707098275039094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
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= 0.314957
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
2 0.253176 6.889277
|
|||
|
3 0.314957 8.570422
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.707098275039094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.318628 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.922407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027855
|
|||
|
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= 0.253176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
2 0.253176 6.889277
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.768879214267600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | -0.613056 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.718994 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.209007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029070
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.158449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.158449 4.311618
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.863606461035356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.766979 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.548622 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.266803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.693493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3315776075 9.0226856723
|
|||
|
2 0.5737628375 15.6128810169
|
|||
|
3 0.6934927427 18.8708974687
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.690477891892263
|
|||
|
@@ 4 2 -7.448292661851278
|
|||
|
@@ 4 3 -7.328562756652938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.949443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.032904 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.113043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.0634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.062799 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.186223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196024
|
|||
|
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= 0.693493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331578 9.022686
|
|||
|
2 0.573763 15.612881
|
|||
|
3 0.693493 18.870897
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.328562756652939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.949443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.032904 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.113043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.0634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | -0.062799 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.186223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196024
|
|||
|
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= 0.573763
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331578 9.022686
|
|||
|
2 0.573763 15.612881
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.448292661851278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.949443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.032904 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.113043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198584
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331578
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331578 9.022686
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.690477891892264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.949443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060768
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.675747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3314629540 9.0195657917
|
|||
|
2 0.5664022708 15.4125898082
|
|||
|
3 0.6757472169 18.3880171483
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.690592545397972
|
|||
|
@@ 4 2 -7.455653228558704
|
|||
|
@@ 4 3 -7.346308282447172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.392457 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.017852 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.052582 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.052200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199418
|
|||
|
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= 0.675747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331463 9.019566
|
|||
|
2 0.566402 15.412590
|
|||
|
3 0.675747 18.388017
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.346308282447172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.392457 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.017852 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.052582 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.052200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199418
|
|||
|
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= 0.566402
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331463 9.019566
|
|||
|
2 0.566402 15.412590
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.455653228558704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.392457 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
|
|||
|
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= 0.331463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331463 9.019566
|
|||
|
|
|||
|
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 -7.690592545397972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total MP2 energy: -8.0137578207
|
|||
|
Total CC2 energy: -8.0138520608
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1452811 | 3.95330 | 31885.513 | 95.92 |
|
|||
|
| ^1A1 | 2 | 0.2417412 | 6.57811 | 53056.062 | 96.45 |
|
|||
|
| ^1A1 | 3 | 0.2606089 | 7.09153 | 57197.046 | 95.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1263395 | 3.43787 | 27728.311 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2166886 | 5.89640 | 47557.649 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2581049 | 7.02339 | 56647.476 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 |
|
|||
|
| ^1B1 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 |
|
|||
|
| ^1B1 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 |
|
|||
|
| ^3B1 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 |
|
|||
|
| ^3B1 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 |
|
|||
|
| ^1B2 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 |
|
|||
|
| ^1B2 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 |
|
|||
|
| ^3B2 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 |
|
|||
|
| ^3B2 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3394187 | 9.23605 | 74493.793 | 95.43 |
|
|||
|
| ^1A2 | 2 | 0.6789603 | 18.47545 | 149014.553 | 0.07 |
|
|||
|
| ^1A2 | 3 | 0.7649448 | 20.81521 | 167885.984 | 10.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3401257 | 9.25529 | 74648.955 | 99.20 |
|
|||
|
| ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7662012 | 20.84939 | 168161.716 | 6.67 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8685709728
|
|||
|
2 ^1A1 -7.7721108548
|
|||
|
3 ^1A1 -7.7532431429
|
|||
|
1 ^3A1 -7.8875125765
|
|||
|
2 ^3A1 -7.7971634670
|
|||
|
3 ^3A1 -7.7557471687
|
|||
|
1 ^1B1 -7.8328686931
|
|||
|
2 ^1B1 -7.7478909778
|
|||
|
3 ^1B1 -7.6693653258
|
|||
|
1 ^3B1 -7.8498631193
|
|||
|
2 ^3B1 -7.7553280596
|
|||
|
3 ^3B1 -7.6927206131
|
|||
|
1 ^1B2 -7.8328686931
|
|||
|
2 ^1B2 -7.7478909778
|
|||
|
3 ^1B2 -7.6693653258
|
|||
|
1 ^3B2 -7.8498631193
|
|||
|
2 ^3B2 -7.7553280596
|
|||
|
3 ^3B2 -7.6927206131
|
|||
|
1 ^1A2 -7.6744333636
|
|||
|
2 ^1A2 -7.3348917914
|
|||
|
3 ^1A2 -7.2489072246
|
|||
|
1 ^3A2 -7.6737263935
|
|||
|
2 ^3A2 -7.3351489156
|
|||
|
3 ^3A2 -7.2476508980
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total RSTAR energy: -8.0138520608
|
|||
|
Total CCSD energy: -8.0220554920
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.274 | 90.76 |
|
|||
|
| ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 |
|
|||
|
| ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.851 | 91.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.191 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.258 | 98.43 |
|
|||
|
| ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.747 | 97.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 |
|
|||
|
| ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
|
|||
|
| ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 |
|
|||
|
| ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 |
|
|||
|
| ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 |
|
|||
|
| ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
|
|||
|
| ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 |
|
|||
|
| ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 |
|
|||
|
| ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 |
|
|||
|
| ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.384 | 1.41 |
|
|||
|
| ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.061 | 3.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3314629 | 9.01957 | 72747.708 | 97.79 |
|
|||
|
| ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.927 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.368 | 0.58 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8854963204
|
|||
|
2 ^1A1 -7.7882273428
|
|||
|
3 ^1A1 -7.7673342467
|
|||
|
1 ^3A1 -7.8987191805
|
|||
|
2 ^3A1 -7.8086036783
|
|||
|
3 ^3A1 -7.7695490981
|
|||
|
1 ^1B1 -7.8495501689
|
|||
|
2 ^1B1 -7.7627750232
|
|||
|
3 ^1B1 -7.6865944737
|
|||
|
1 ^3B1 -7.8636064590
|
|||
|
2 ^3B1 -7.7688792119
|
|||
|
3 ^3B1 -7.7070982748
|
|||
|
1 ^1B2 -7.8495501689
|
|||
|
2 ^1B2 -7.7627750232
|
|||
|
3 ^1B2 -7.6865944737
|
|||
|
1 ^3B2 -7.8636064590
|
|||
|
2 ^3B2 -7.7688792119
|
|||
|
3 ^3B2 -7.7070982748
|
|||
|
1 ^1A2 -7.6904778875
|
|||
|
2 ^1A2 -7.4482926618
|
|||
|
3 ^1A2 -7.3285627564
|
|||
|
1 ^3A2 -7.6905925440
|
|||
|
2 ^3A2 -7.4556532286
|
|||
|
3 ^3A2 -7.3463082825
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9861117395
|
|||
|
Total RSTAR energy: -8.0220554920
|
|||
|
Total CC3 energy: -8.0220554994
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.277 | 90.76 |
|
|||
|
| ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 |
|
|||
|
| ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.852 | 91.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.190 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.260 | 98.43 |
|
|||
|
| ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.748 | 97.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 |
|
|||
|
| ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
|
|||
|
| ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 |
|
|||
|
| ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 |
|
|||
|
| ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 |
|
|||
|
| ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
|
|||
|
| ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 |
|
|||
|
| ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 |
|
|||
|
| ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 |
|
|||
|
| ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.386 | 1.41 |
|
|||
|
| ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.063 | 3.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3314630 | 9.01957 | 72747.709 | 97.79 |
|
|||
|
| ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.928 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.370 | 0.58 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8854963141
|
|||
|
2 ^1A1 -7.7882273509
|
|||
|
3 ^1A1 -7.7673342504
|
|||
|
1 ^3A1 -7.8987191926
|
|||
|
2 ^3A1 -7.8086036741
|
|||
|
3 ^3A1 -7.7695491004
|
|||
|
1 ^1B1 -7.8495501730
|
|||
|
2 ^1B1 -7.7627750275
|
|||
|
3 ^1B1 -7.6865944790
|
|||
|
1 ^3B1 -7.8636064610
|
|||
|
2 ^3B1 -7.7688792143
|
|||
|
3 ^3B1 -7.7070982750
|
|||
|
1 ^1B2 -7.8495501730
|
|||
|
2 ^1B2 -7.7627750275
|
|||
|
3 ^1B2 -7.6865944790
|
|||
|
1 ^3B2 -7.8636064610
|
|||
|
2 ^3B2 -7.7688792143
|
|||
|
3 ^3B2 -7.7070982750
|
|||
|
1 ^1A2 -7.6904778919
|
|||
|
2 ^1A2 -7.4482926619
|
|||
|
3 ^1A2 -7.3285627567
|
|||
|
1 ^3A2 -7.6905925454
|
|||
|
2 ^3A2 -7.4556532286
|
|||
|
3 ^3A2 -7.3463082824
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 268.811 41.990
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:41 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 29 seconds
|
|||
|
Total wall time used in DALTON: 42.14 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:26:41 2019
|
|||
|
Host name : nazare077.cluster
|