8412 lines
344 KiB
Plaintext
8412 lines
344 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 Jan 22 13:53:37 2020
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Host name : nazare089.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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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=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 1.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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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 = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.47151420 Isotope 1
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6 : 0.00000000 0.00000000 -0.62848580 Isotope 1
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The following elements were found: X Y
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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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* The point group was generated by:
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|
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Reflection in the yz-plane
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
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---------------
|
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|
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|
C 12.000000
|
|||
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O 15.994915
|
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" 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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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
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(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 0.582095 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 0.582095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.323120 0.000000 1.000000 0.000000
|
|||
|
IC 2.323120 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 217543.21 MHz ( 7.256460 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 43.636363636364 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.00119882 0.00304711 0.01016406
|
|||
|
|
|||
|
|
|||
|
Time used in HUCKEL is 0.17 seconds
|
|||
|
Time used in DERHAM is 0.14 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.63 seconds
|
|||
|
Total CPU time used in HERMIT: 5.15 seconds
|
|||
|
Total wall time used in HERMIT: 1.34 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: 6 2 2 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
|
|||
|
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
|
|||
|
-0.037186
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.865527 -0.157573
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.865527 -0.157573
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:53:38 2020
|
|||
|
Host name : nazare089.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 14
|
|||
|
@ 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 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 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 1.19 seconds
|
|||
|
WALL time used in FORMSUP is 0.61 seconds
|
|||
|
@ 1 -108.363290761 7.88D+00 -1.08D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.923619
|
|||
|
@ MULPOP C -1.67; O 1.67;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -109.568613663 2.39D+00 -1.21D+00 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.867371
|
|||
|
@ MULPOP C 0.73; O -0.73;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -109.702489488 3.35D-01 -1.34D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.897083
|
|||
|
@ MULPOP C 0.37; O -0.37;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -109.709595559 9.24D-02 -7.11D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895247
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -109.710274214 2.26D-02 -6.79D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895526
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -109.710313706 3.93D-03 -3.95D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895532
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -109.710314932 6.00D-04 -1.23D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895544
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -109.710314962 6.79D-05 -3.04D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895540
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -109.710314963 1.21D-05 -4.87D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895540
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -109.710314963 1.64D-06 -1.63D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.895540
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -109.710314963 2.78D-07 -2.56D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -109.710314962666 2.78D-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 : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.71908920 -11.40219195 -1.60779848 -0.74639976 -0.46163672
|
|||
|
0.18253765 0.23391471 0.39845398 0.57274287 0.71176329
|
|||
|
0.78609441 0.81904291 1.13306665 1.35731751 1.66624223
|
|||
|
1.74220364 1.80322312 1.96289305 2.13644142 2.23354878
|
|||
|
2.40569667 3.03082968 3.36592971 3.66865075 4.02592940
|
|||
|
|
|||
|
2 B1 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
|
|||
|
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
|
|||
|
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
|
|||
|
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
|
|||
|
8.03138992
|
|||
|
|
|||
|
3 B2 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
|
|||
|
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
|
|||
|
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
|
|||
|
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
|
|||
|
8.03138992
|
|||
|
|
|||
|
4 A2 0.57274287 1.35731751 1.80322312 2.23354878 3.66865075
|
|||
|
4.02592940 4.98378454 5.09523177 5.79956237 7.42879147
|
|||
|
8.54082468 9.62152061 11.09573125 12.16275642 15.10218271
|
|||
|
23.23328963
|
|||
|
|
|||
|
E(LUMO) : 0.18253765 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.46163672 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.64417437 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 3.170 1.275
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -109.710314962666
|
|||
|
@ Nuclear repulsion: 43.636363636364
|
|||
|
@ Electronic energy: -153.346678599029
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000278486
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:53:39 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s -0.0131 -1.0031 0.0264 0.0035 0.0037 0.0101 0.0519
|
|||
|
2 C :s -0.0244 -0.0652 -0.9532 -0.6406 -0.5298 0.1525 0.4570
|
|||
|
3 C :s -0.0259 -0.0266 0.1383 0.0046 -0.0051 -1.1744 -1.1308
|
|||
|
4 C :s 0.0370 0.0887 0.4702 0.4579 -0.1635 -5.9516 13.1252
|
|||
|
5 C :s 0.0090 0.0285 0.2715 0.2666 -0.3757 -6.3087 -4.5922
|
|||
|
6 C :pz -0.0256 -0.1867 -0.8633 -1.0127 0.8351 -0.2020 -0.2637
|
|||
|
7 C :pz 0.0039 0.1633 0.2417 0.2540 -0.2504 -2.5551 -3.7615
|
|||
|
8 C :pz 0.0233 0.1221 0.3672 0.5252 -0.0409 0.3833 14.3900
|
|||
|
9 C :pz 0.0066 0.0484 0.2154 0.2643 -0.0854 -1.3722 2.5810
|
|||
|
10 C :dxx 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
|
|||
|
11 C :dyy 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
|
|||
|
12 C :dzz -0.0010 0.0023 -0.0155 -0.0128 0.0017 -0.0596 -0.0400
|
|||
|
13 C :dxx -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
|
|||
|
14 C :dyy -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
|
|||
|
15 C :dzz -0.0037 -0.0011 0.0387 0.0087 -0.0019 -0.1338 0.5079
|
|||
|
16 C :dxx -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
|
|||
|
17 C :dyy -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
|
|||
|
18 C :dzz 0.0003 0.0017 -0.0026 0.0246 0.0623 0.7047 4.0462
|
|||
|
19 C :fxxz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
|
|||
|
20 C :fyyz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
|
|||
|
21 C :fzzz -0.0012 -0.0085 -0.0078 -0.0124 0.0069 0.0295 0.0318
|
|||
|
22 C :fxxz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
|
|||
|
23 C :fyyz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
|
|||
|
24 C :fzzz -0.0010 -0.0025 0.0022 -0.0145 -0.0165 -0.3452 -1.0253
|
|||
|
25 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
|
|||
|
26 C :g500 0.0011 0.0063 0.0055 0.0120 -0.0084 -0.0573 -0.0619
|
|||
|
27 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
|
|||
|
28 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
|
|||
|
29 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
|
|||
|
31 O :s -1.0018 0.0249 0.0117 -0.0023 0.0005 0.0409 -0.0066
|
|||
|
32 O :s -0.0232 -0.0563 -1.0237 0.0825 0.3136 0.2920 -0.1510
|
|||
|
33 O :s 0.0048 -0.0032 0.0259 0.0307 0.0058 0.3539 0.2217
|
|||
|
34 O :s 0.0163 0.0000 0.1345 0.3176 0.1193 5.2858 3.9193
|
|||
|
35 O :s -0.0061 -0.0444 0.1808 -0.1736 -0.1499 3.7231 -27.8585
|
|||
|
36 O :pz 0.0413 0.0629 0.4059 1.1425 -0.0731 0.2212 -0.0407
|
|||
|
37 O :pz -0.0205 0.0486 0.0354 0.0948 -0.0456 0.0617 0.2883
|
|||
|
38 O :pz -0.0272 -0.2136 -0.3209 -0.6990 0.1438 -3.7836 -4.0614
|
|||
|
39 O :pz -0.0087 -0.0111 -0.0981 -0.0697 0.1004 0.1429 3.7703
|
|||
|
40 O :dxx 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
|
|||
|
41 O :dyy 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
|
|||
|
42 O :dzz -0.0034 -0.0055 -0.0026 -0.0062 0.0062 -0.0242 0.0058
|
|||
|
43 O :dxx 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
|
|||
|
44 O :dyy 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
|
|||
|
45 O :dzz 0.0141 -0.0073 -0.0270 -0.0176 0.0196 0.2727 0.2031
|
|||
|
46 O :dxx 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
|
|||
|
47 O :dyy 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
|
|||
|
48 O :dzz 0.0021 0.0272 0.0191 0.0962 -0.0105 0.2403 1.1919
|
|||
|
49 O :fxxz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
|
|||
|
50 O :fyyz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
|
|||
|
52 O :fxxz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
|
|||
|
53 O :fyyz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
|
|||
|
54 O :fzzz -0.0003 0.0185 0.0220 0.0485 -0.0128 0.2072 0.2113
|
|||
|
57 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
|
|||
|
59 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
|
|||
|
60 O :g500 -0.0011 0.0005 0.0016 0.0017 -0.0003 -0.0113 0.0072
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0099 0.0000 -0.0033 0.0973 0.0077 0.0216 0.0000
|
|||
|
2 C :s -0.1895 0.0000 0.1994 -0.0277 -0.1191 -0.1280 0.0000
|
|||
|
3 C :s -3.4373 0.0000 1.0857 -3.5495 -0.2761 7.3047 0.0000
|
|||
|
4 C :s -29.9257 0.0000 12.1612 16.4624 1.6409 56.7171 -0.0000
|
|||
|
5 C :s 2.7534 -0.0000 8.0033 -5.9819 -2.1406 -0.5459 0.0000
|
|||
|
6 C :pz -0.2488 0.0000 -0.2158 0.5051 0.1257 -0.7252 0.0000
|
|||
|
7 C :pz 2.7376 -0.0000 8.2576 -9.8348 2.0636 -3.0713 -0.0000
|
|||
|
8 C :pz -18.8537 0.0000 -3.0631 29.3171 3.7516 41.9799 -0.0000
|
|||
|
9 C :pz 0.8170 -0.0000 2.2949 2.4017 0.1258 0.5801 -0.0000
|
|||
|
10 C :dxx 0.0151 0.1902 0.0639 -0.1157 -0.0167 0.0167 0.0800
|
|||
|
11 C :dyy 0.0151 -0.1902 0.0639 -0.1157 -0.0167 0.0167 -0.0800
|
|||
|
12 C :dzz -0.0959 0.0000 0.0530 -0.1288 -0.1114 0.1172 0.0000
|
|||
|
13 C :dxx -0.2259 -0.9047 -1.8519 1.6434 -0.0461 -0.1896 0.2875
|
|||
|
14 C :dyy -0.2259 0.9047 -1.8519 1.6434 -0.0461 -0.1896 -0.2875
|
|||
|
15 C :dzz 0.9944 -0.0000 2.0366 0.9709 2.0189 -0.8866 -0.0000
|
|||
|
16 C :dxx -2.6298 0.6876 -3.2771 5.7320 -1.4552 2.8576 0.6460
|
|||
|
17 C :dyy -2.6298 -0.6876 -3.2771 5.7320 -1.4552 2.8576 -0.6460
|
|||
|
18 C :dzz -3.3982 -0.0000 -0.6709 7.6883 1.6728 5.8857 -0.0000
|
|||
|
19 C :fxxz 0.0155 0.0060 -0.1499 0.0474 -0.0036 -0.0820 0.1064
|
|||
|
20 C :fyyz 0.0155 -0.0060 -0.1499 0.0474 -0.0036 -0.0820 -0.1064
|
|||
|
21 C :fzzz 0.0831 -0.0000 -0.0070 0.0915 0.0615 -0.1795 -0.0000
|
|||
|
22 C :fxxz 1.2450 0.0825 1.0860 -2.6155 0.3041 -2.3974 0.4086
|
|||
|
23 C :fyyz 1.2450 -0.0825 1.0860 -2.6155 0.3041 -2.3974 -0.4086
|
|||
|
24 C :fzzz 1.3727 -0.0000 1.5978 -2.4023 0.6769 -2.4629 -0.0000
|
|||
|
25 C :g500 0.0057 0.0892 0.0712 -0.0813 -0.0015 0.0179 0.0155
|
|||
|
26 C :g500 0.0113 -0.0000 0.1424 -0.1626 -0.0029 0.0358 -0.0000
|
|||
|
27 C :g500 -0.1098 0.0988 -0.0708 -0.0956 -0.1188 0.1800 0.0823
|
|||
|
28 C :g500 0.0057 -0.0892 0.0712 -0.0813 -0.0015 0.0179 -0.0155
|
|||
|
29 C :g500 -0.1098 -0.0988 -0.0708 -0.0956 -0.1188 0.1800 -0.0823
|
|||
|
30 C :g500 -0.0898 0.0000 -0.1047 0.0169 -0.0923 0.1176 0.0000
|
|||
|
31 O :s -0.0257 0.0000 -0.0481 -0.0216 0.1238 0.0603 -0.0000
|
|||
|
32 O :s -0.1338 0.0000 0.0987 0.1192 0.2988 0.1134 -0.0000
|
|||
|
33 O :s -0.2828 -0.0000 -2.3493 1.1735 -2.6936 -0.6020 0.0000
|
|||
|
34 O :s 4.0544 -0.0000 -17.0021 13.4099 -12.2107 -17.4246 0.0000
|
|||
|
35 O :s 32.8438 -0.0000 4.7108 -55.6428 19.0147 -51.6490 0.0000
|
|||
|
36 O :pz 0.2560 0.0000 0.0973 0.0638 -0.2029 0.4574 0.0000
|
|||
|
37 O :pz 0.7003 -0.0000 0.4771 0.4815 0.3903 -1.2523 -0.0000
|
|||
|
38 O :pz -5.9869 0.0000 5.3968 -10.4223 -1.5419 13.5554 0.0000
|
|||
|
39 O :pz -9.3732 0.0000 -4.8596 6.8689 -5.3912 9.2936 -0.0000
|
|||
|
40 O :dxx 0.0129 0.0001 0.0151 0.0047 -0.0512 -0.0273 -0.0418
|
|||
|
41 O :dyy 0.0129 -0.0001 0.0151 0.0047 -0.0512 -0.0273 0.0418
|
|||
|
42 O :dzz 0.0048 -0.0000 0.0389 0.0189 -0.0462 -0.0266 0.0000
|
|||
|
43 O :dxx 0.0215 0.0145 0.0084 0.0200 -0.1621 -0.0650 -0.0137
|
|||
|
44 O :dyy 0.0215 -0.0145 0.0084 0.0200 -0.1621 -0.0650 0.0137
|
|||
|
45 O :dzz 0.1054 -0.0000 -0.6728 0.6610 -0.1338 -0.4692 0.0000
|
|||
|
46 O :dxx 0.0792 -0.1181 -1.2807 1.9886 -2.9724 -1.4494 -1.3385
|
|||
|
47 O :dyy 0.0792 0.1181 -1.2807 1.9886 -2.9724 -1.4494 1.3385
|
|||
|
48 O :dzz 1.1090 -0.0000 -0.5883 3.2627 -1.9740 -3.0181 -0.0000
|
|||
|
49 O :fxxz 0.0161 -0.0024 -0.0175 0.0164 0.0141 -0.0415 0.0126
|
|||
|
50 O :fyyz 0.0161 0.0024 -0.0175 0.0164 0.0141 -0.0415 -0.0126
|
|||
|
51 O :fzzz -0.0039 -0.0000 0.0044 -0.0159 -0.0034 0.0104 0.0000
|
|||
|
52 O :fxxz 0.2278 0.0299 -0.4223 0.6711 0.0821 -0.5657 0.2705
|
|||
|
53 O :fyyz 0.2278 -0.0299 -0.4223 0.6711 0.0821 -0.5657 -0.2705
|
|||
|
54 O :fzzz 0.1953 -0.0000 -0.3894 0.4974 0.0129 -0.5342 -0.0000
|
|||
|
55 O :g500 0.0052 -0.0021 0.0015 -0.0004 -0.0175 -0.0144 -0.0131
|
|||
|
56 O :g500 0.0104 0.0000 0.0031 -0.0008 -0.0351 -0.0288 -0.0000
|
|||
|
57 O :g500 0.0029 -0.0027 0.0291 0.0098 -0.0400 -0.0065 -0.0406
|
|||
|
58 O :g500 0.0052 0.0021 0.0015 -0.0004 -0.0175 -0.0144 0.0131
|
|||
|
59 O :g500 0.0029 0.0027 0.0291 0.0098 -0.0400 -0.0065 0.0406
|
|||
|
60 O :g500 0.0060 -0.0000 0.0268 0.0114 -0.0132 -0.0085 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
2 C :s 0.1606
|
|||
|
3 C :s 3.6342
|
|||
|
4 C :s -23.5315
|
|||
|
5 C :s -5.8189
|
|||
|
6 C :pz 0.0723
|
|||
|
7 C :pz -16.4755
|
|||
|
8 C :pz 12.0046
|
|||
|
9 C :pz -1.3483
|
|||
|
10 C :dxx -0.1873
|
|||
|
11 C :dyy -0.1873
|
|||
|
12 C :dzz 0.4050
|
|||
|
13 C :dxx 3.3827
|
|||
|
14 C :dyy 3.3827
|
|||
|
15 C :dzz -6.8528
|
|||
|
16 C :dxx 4.5910
|
|||
|
17 C :dyy 4.5910
|
|||
|
18 C :dzz 1.6171
|
|||
|
19 C :fxxz 0.1449
|
|||
|
20 C :fyyz 0.1449
|
|||
|
21 C :fzzz -0.1299
|
|||
|
22 C :fxxz -3.1114
|
|||
|
23 C :fyyz -3.1114
|
|||
|
24 C :fzzz -4.1213
|
|||
|
25 C :g500 -0.1290
|
|||
|
26 C :g500 -0.2580
|
|||
|
27 C :g500 0.3653
|
|||
|
28 C :g500 -0.1290
|
|||
|
29 C :g500 0.3653
|
|||
|
30 C :g500 0.4400
|
|||
|
31 O :s 0.0298
|
|||
|
32 O :s 0.3638
|
|||
|
33 O :s 5.2117
|
|||
|
34 O :s 33.4609
|
|||
|
35 O :s -23.3717
|
|||
|
36 O :pz -0.0205
|
|||
|
37 O :pz -0.7274
|
|||
|
38 O :pz -5.6818
|
|||
|
39 O :pz 7.4024
|
|||
|
42 O :dzz -0.0254
|
|||
|
43 O :dxx 0.1355
|
|||
|
44 O :dyy 0.1355
|
|||
|
45 O :dzz 0.7801
|
|||
|
46 O :dxx 4.2266
|
|||
|
47 O :dyy 4.2266
|
|||
|
48 O :dzz 0.3694
|
|||
|
51 O :fzzz 0.0161
|
|||
|
52 O :fxxz 0.7097
|
|||
|
53 O :fyyz 0.7097
|
|||
|
54 O :fzzz 0.8525
|
|||
|
60 O :g500 -0.0176
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
|
|||
|
2 C :px -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
|
|||
|
3 C :px -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
|
|||
|
4 C :px -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
|
|||
|
5 C :dxz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
|
|||
|
6 C :dxz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
|
|||
|
7 C :dxz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
|
|||
|
8 C :fxxx 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
|
|||
|
9 C :fxyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
|
|||
|
10 C :fxzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
|
|||
|
11 C :fxxx -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
|
|||
|
12 C :fxyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
|
|||
|
13 C :fxzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
|
|||
|
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
|
|||
|
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
|
|||
|
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
|
|||
|
17 O :px 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
|
|||
|
18 O :px -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
|
|||
|
19 O :px -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
|
|||
|
20 O :px -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
|
|||
|
21 O :dxz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
|
|||
|
22 O :dxz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
|
|||
|
23 O :dxz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
|
|||
|
24 O :fxxx -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
|
|||
|
25 O :fxyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
|
|||
|
26 O :fxzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
|
|||
|
27 O :fxxx 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
|
|||
|
28 O :fxyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
|
|||
|
29 O :fxzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
|
|||
|
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
|
|||
|
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
|
|||
|
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0000 0.5444 0.6838 0.8921
|
|||
|
2 C :px 0.0000 -0.9761 -1.6486 -7.3043
|
|||
|
3 C :px 0.0000 -0.7649 15.7659 0.8126
|
|||
|
4 C :px 0.0000 -0.8142 -0.1482 -0.6846
|
|||
|
5 C :dxz -0.0000 -0.2520 0.9333 -1.3367
|
|||
|
6 C :dxz 0.0000 -0.8222 -4.5130 1.2621
|
|||
|
7 C :dxz 0.0000 -2.2533 2.0517 -1.7075
|
|||
|
8 C :fxxx -0.0183 -0.0013 -0.1562 0.1739
|
|||
|
9 C :fxyy 0.0550 -0.0013 -0.1562 0.1739
|
|||
|
10 C :fxzz 0.0000 -0.2391 -0.1936 -0.2042
|
|||
|
11 C :fxxx 0.2294 -0.1023 -1.7632 -1.1086
|
|||
|
12 C :fxyy -0.6883 -0.1023 -1.7632 -1.1086
|
|||
|
13 C :fxzz 0.0000 -1.9532 -1.8358 -0.5844
|
|||
|
14 C :g500 0.0169 -0.0098 0.4041 -0.3124
|
|||
|
15 C :g500 -0.0507 -0.0098 0.4041 -0.3124
|
|||
|
16 C :g500 -0.0000 -0.2123 0.3732 -0.3291
|
|||
|
17 O :px -0.0000 -0.4489 0.1617 -0.3622
|
|||
|
18 O :px 0.0000 -0.2273 1.2317 -4.1235
|
|||
|
19 O :px -0.0000 8.2317 -5.2210 22.9204
|
|||
|
20 O :px -0.0000 1.6044 -3.1703 1.1673
|
|||
|
21 O :dxz -0.0000 0.0468 -0.0087 0.0581
|
|||
|
22 O :dxz 0.0000 -0.7456 0.0442 -1.6415
|
|||
|
23 O :dxz 0.0000 0.8744 1.4932 -3.8094
|
|||
|
24 O :fxxx 0.0035 -0.0171 0.0208 -0.0652
|
|||
|
25 O :fxyy -0.0104 -0.0171 0.0208 -0.0652
|
|||
|
26 O :fxzz 0.0000 0.0241 -0.0177 0.0966
|
|||
|
27 O :fxxx -0.0298 -0.3959 0.5329 -2.0331
|
|||
|
28 O :fxyy 0.0894 -0.3959 0.5329 -2.0331
|
|||
|
29 O :fxzz 0.0000 -0.7732 0.3439 -1.4737
|
|||
|
30 O :g500 0.0032 0.0388 -0.0110 0.0618
|
|||
|
31 O :g500 -0.0096 0.0388 -0.0110 0.0618
|
|||
|
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
|
|||
|
2 C :py -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
|
|||
|
3 C :py -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
|
|||
|
4 C :py -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
|
|||
|
5 C :dyz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
|
|||
|
6 C :dyz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
|
|||
|
7 C :dyz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
|
|||
|
8 C :fxxy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
|
|||
|
9 C :fyyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
|
|||
|
10 C :fyzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
|
|||
|
11 C :fxxy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
|
|||
|
12 C :fyyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
|
|||
|
13 C :fyzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
|
|||
|
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
|
|||
|
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
|
|||
|
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
|
|||
|
17 O :py 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
|
|||
|
18 O :py -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
|
|||
|
19 O :py -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
|
|||
|
20 O :py -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
|
|||
|
21 O :dyz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
|
|||
|
22 O :dyz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
|
|||
|
23 O :dyz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
|
|||
|
24 O :fxxy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
|
|||
|
25 O :fyyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
|
|||
|
26 O :fyzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
|
|||
|
27 O :fxxy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
|
|||
|
28 O :fyyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
|
|||
|
29 O :fyzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
|
|||
|
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
|
|||
|
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
|
|||
|
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.5444 0.6838 0.8921
|
|||
|
2 C :py -0.0000 -0.9761 -1.6486 -7.3043
|
|||
|
3 C :py 0.0000 -0.7649 15.7659 0.8126
|
|||
|
4 C :py 0.0000 -0.8142 -0.1482 -0.6846
|
|||
|
5 C :dyz 0.0000 -0.2520 0.9333 -1.3367
|
|||
|
6 C :dyz -0.0000 -0.8222 -4.5130 1.2621
|
|||
|
7 C :dyz 0.0000 -2.2533 2.0517 -1.7075
|
|||
|
8 C :fxxy 0.0550 -0.0013 -0.1562 0.1739
|
|||
|
9 C :fyyy -0.0183 -0.0013 -0.1562 0.1739
|
|||
|
10 C :fyzz 0.0000 -0.2391 -0.1936 -0.2042
|
|||
|
11 C :fxxy -0.6883 -0.1023 -1.7632 -1.1086
|
|||
|
12 C :fyyy 0.2294 -0.1023 -1.7632 -1.1086
|
|||
|
13 C :fyzz 0.0000 -1.9532 -1.8358 -0.5844
|
|||
|
14 C :g500 -0.0507 -0.0098 0.4041 -0.3124
|
|||
|
15 C :g500 0.0169 -0.0098 0.4041 -0.3124
|
|||
|
16 C :g500 0.0000 -0.2123 0.3732 -0.3291
|
|||
|
17 O :py -0.0000 -0.4489 0.1617 -0.3622
|
|||
|
18 O :py 0.0000 -0.2273 1.2317 -4.1235
|
|||
|
19 O :py -0.0000 8.2317 -5.2210 22.9204
|
|||
|
20 O :py -0.0000 1.6044 -3.1703 1.1673
|
|||
|
21 O :dyz -0.0000 0.0468 -0.0087 0.0581
|
|||
|
22 O :dyz 0.0000 -0.7456 0.0442 -1.6415
|
|||
|
23 O :dyz -0.0000 0.8744 1.4932 -3.8094
|
|||
|
24 O :fxxy -0.0104 -0.0171 0.0208 -0.0652
|
|||
|
25 O :fyyy 0.0035 -0.0171 0.0208 -0.0652
|
|||
|
26 O :fyzz 0.0000 0.0241 -0.0177 0.0966
|
|||
|
27 O :fxxy 0.0894 -0.3959 0.5329 -2.0331
|
|||
|
28 O :fyyy -0.0298 -0.3959 0.5329 -2.0331
|
|||
|
29 O :fyzz 0.0000 -0.7732 0.3439 -1.4737
|
|||
|
30 O :g500 -0.0096 0.0388 -0.0110 0.0618
|
|||
|
31 O :g500 0.0032 0.0388 -0.0110 0.0618
|
|||
|
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.3804 0.1601 1.0835 0.4098 -2.3264 -1.1732 -1.1793
|
|||
|
2 C :dxy -1.8094 0.5751 -7.5148 -5.6006 9.9312 9.8075 1.7628
|
|||
|
3 C :dxy 1.3751 1.2920 0.7276 -0.8108 -1.0092 0.1066 -0.6851
|
|||
|
4 C :fxyz 0.0119 0.2127 -0.1918 -0.3499 -0.2239 0.7478 -0.1952
|
|||
|
5 C :fxyz 0.1651 0.8172 -0.0643 -2.7853 0.1812 1.2934 -1.4870
|
|||
|
6 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
|
|||
|
7 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
|
|||
|
8 C :g500 0.1976 0.1646 0.5496 0.0105 -1.1466 -0.4566 -0.6682
|
|||
|
9 O :dxy 0.0001 -0.0835 0.0260 0.0309 -0.0080 -0.0715 0.1748
|
|||
|
10 O :dxy 0.0290 -0.0274 -0.0016 0.2864 -0.3737 -0.1087 0.5458
|
|||
|
11 O :dxy -0.2361 -2.6770 1.1538 3.9057 0.4226 -3.1071 2.0676
|
|||
|
12 O :fxyz -0.0048 0.0251 -0.0311 -0.0397 0.0246 0.0875 0.0080
|
|||
|
13 O :fxyz 0.0598 0.5410 -0.2663 -0.9549 -0.6125 2.0292 -1.8595
|
|||
|
14 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
|
|||
|
15 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
|
|||
|
16 O :g500 -0.0055 -0.0813 0.0555 0.1181 0.0427 -0.2122 0.1820
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 0.0946 -0.6701
|
|||
|
2 C :dxy 0.0000 -2.0157 8.6977
|
|||
|
3 C :dxy 0.0000 -0.2778 -0.4490
|
|||
|
4 C :fxyz 0.0000 -0.1804 -0.4588
|
|||
|
5 C :fxyz 0.0000 -1.2431 0.2530
|
|||
|
6 C :g500 -0.2907 0.2414 -1.0212
|
|||
|
7 C :g500 0.2907 0.2414 -1.0212
|
|||
|
8 C :g500 0.0000 -0.9877 -1.0632
|
|||
|
9 O :dxy -0.0000 0.0745 0.0932
|
|||
|
10 O :dxy 0.0000 0.8903 0.0366
|
|||
|
11 O :dxy -0.0000 1.2571 -0.3099
|
|||
|
12 O :fxyz 0.0000 -0.1651 -0.0806
|
|||
|
13 O :fxyz 0.0000 -0.0281 -0.0420
|
|||
|
14 O :g500 0.0059 0.0669 0.0238
|
|||
|
15 O :g500 -0.0059 0.0669 0.0238
|
|||
|
16 O :g500 -0.0000 0.0813 0.1081
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 3.28 seconds
|
|||
|
Total wall time used in SIRIUS : 1.30 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:53:39 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -110.1319611345314939
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -110.1319496816885106
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -110.1332381964673317
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -110.1333363778633583
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -110.1332950416373393
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -110.1332935806506583
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -110.1332957050943406
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -110.1332957068861589
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -110.133295706886
|
|||
|
Final 2-norm of the CC vector function: 9.57897676D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
|
|||
|
Total MP2 energy: -110.1319611345
|
|||
|
|
|||
|
Total CC2 energy: -110.1332957069
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4070697230 11.0769306320
|
|||
|
2 0.4629425354 12.5973071986
|
|||
|
3 0.5870623203 15.9747783532
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.726225983914830
|
|||
|
@@ 1 2 -109.670353171459098
|
|||
|
@@ 1 3 -109.546233386572439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.978742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036550 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.061868 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070718 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.036502 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043998 |
|
|||
|
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.034110 |
|
|||
|
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.034110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4768 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.971997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.050207 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088157 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.047529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.958199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.070241 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.046813 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.049731 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049326 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041150
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3779090549 10.2834284901
|
|||
|
2 0.4292511354 11.6805175674
|
|||
|
3 0.5565709643 15.1450663487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.755386651955618
|
|||
|
@@ 1 2 -109.704044571506230
|
|||
|
@@ 1 3 -109.576724742623853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1325 % / 0.4261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.869015 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.453648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021387 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.014960 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1446 % / 0.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.456879 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.856160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041320 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3987 % / 0.8030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.937019 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.213724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.023183 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.023183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021924
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3973185396 10.8115874356
|
|||
|
2 0.5848613046 15.9148856682
|
|||
|
3 0.5995822832 16.3154638732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.735977167256934
|
|||
|
@@ 2 2 -109.548434402315181
|
|||
|
@@ 2 3 -109.533713423702878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.976364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076825 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.090737 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041590 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.959528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040049 |
|
|||
|
| 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5386 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.947082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.052828 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.044744 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3703517143 10.0777827904
|
|||
|
2 0.5262012910 14.3186655025
|
|||
|
3 0.5952069678 16.1964054851
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.762943992593534
|
|||
|
@@ 2 2 -109.607094415836983
|
|||
|
@@ 2 3 -109.538088739092998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1120 % / 0.4749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.949618 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.232849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020738 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.031177 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.021744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199412
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1413 % / 0.5103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.247946 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892647 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.313063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4699 % / 1.1001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.966192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026819 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025060
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3973185396 10.8115874356
|
|||
|
2 0.5848613046 15.9148856682
|
|||
|
3 0.5995822832 16.3154638732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.735977167256991
|
|||
|
@@ 3 2 -109.548434402314697
|
|||
|
@@ 3 3 -109.533713423702906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.976364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076825 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.090737 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041590 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.959528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040049 |
|
|||
|
| 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5386 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.947082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.044744 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054614 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.052828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3703517143 10.0777827904
|
|||
|
2 0.5262012910 14.3186655025
|
|||
|
3 0.5952069678 16.1964054851
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.762943992593563
|
|||
|
@@ 3 2 -109.607094415836727
|
|||
|
@@ 3 3 -109.538088739093027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1120 % / 0.4749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.949618 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.232849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020738 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.031177 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.021744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199412
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1413 % / 0.5103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.247946 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892647 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.313063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4699 % / 1.1001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.966192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027154 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.026819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025060
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7001375412 19.0517116336
|
|||
|
2 0.9050188284 24.6268150566
|
|||
|
3 0.9395271893 25.5658353250
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.433158165679927
|
|||
|
@@ 4 2 -109.228276878494782
|
|||
|
@@ 4 3 -109.193768517538629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.981932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049021 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059539 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.059704 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.047439 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.047877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6941 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.969011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.063115 |
|
|||
|
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.053467 |
|
|||
|
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.053467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.675972 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.675972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.045497 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.045497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041297
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6835206189 18.5995421763
|
|||
|
2 0.9038467801 24.5949220005
|
|||
|
3 0.9334538774 25.4005720994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.449775087986666
|
|||
|
@@ 4 2 -109.229448926774850
|
|||
|
@@ 4 3 -109.199841829514313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4190 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1105 % / 0.4705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.991300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021630 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027404 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.019040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 1.0611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.981510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.030082 |
|
|||
|
| 4 1 1 1 | 13 7 1 3 | 13 117 | (-) 67561 | 0.027005 |
|
|||
|
| 2 1 3 1 | 13 6 1 3 | 124 116 | (-) 67530 | 0.027005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4716 % / 0.9766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.677913 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.677913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005008 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.006254 |
|
|||
|
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.006221 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005008 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.006254 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.009464 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008858 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009464 |
|
|||
|
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.006221 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.008858 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005934 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005052 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006011 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006659 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.005164 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.006659 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.005164 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006011 |
|
|||
|
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005052 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005934 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.015345 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.017177 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.013150 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.014257 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.005232 |
|
|||
|
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005593 |
|
|||
|
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.008211 |
|
|||
|
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.008275 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011647 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.012996 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.005661 |
|
|||
|
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006187 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.007880 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.016995 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.022497 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005972 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005042 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.014184 |
|
|||
|
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.017962 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006250 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007810 |
|
|||
|
| 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | 0.006152 |
|
|||
|
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.007182 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.012342 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012727 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014621 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008247 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008639 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008422 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008552 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005600 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.007057 |
|
|||
|
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005457 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.014184 |
|
|||
|
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.017962 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006250 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007810 |
|
|||
|
| 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | 0.006152 |
|
|||
|
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | -0.007182 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.012342 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014621 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008639 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008552 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012727 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008247 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005600 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.007057 |
|
|||
|
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005457 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.015345 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.017177 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.013150 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.014257 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005232 |
|
|||
|
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005593 |
|
|||
|
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.008211 |
|
|||
|
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.008275 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011647 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.012996 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.005661 |
|
|||
|
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006187 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.013721 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016395 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.009016 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010061 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.013721 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016395 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.009016 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010061 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.007880 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.016995 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.022497 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005972 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005042 |
|
|||
|
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004814
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -110.1332957068861589
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -110.1395538033219452
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -110.1434701256445123
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -110.1434463199179703
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -110.1433814084611669
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -110.1433874770320500
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -110.1433882591026645
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -110.1433878763979521
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -110.1433878625349791
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -110.1433878748984085
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -110.1433878746762645
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -110.143387874676
|
|||
|
Final 2-norm of the CC vector function: 2.24145059D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
|
|||
|
Total RSTAR energy: -110.1332957069
|
|||
|
|
|||
|
Total CCSD energy: -110.1433878747
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
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 0.4066742584 11.0661694931
|
|||
|
2 0.4606310983 12.5344097962
|
|||
|
3 0.5957896342 16.2122606450
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.736713616295006
|
|||
|
@@ 1 2 -109.682756776327494
|
|||
|
@@ 1 3 -109.547598240460630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.974127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064510 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.084614 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048883 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.058555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1672
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.965563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062998 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.102231 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.932308 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.240550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.059986 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.043197 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.042056 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.053171 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.041774 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.041774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195817
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040690
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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 0.3778808263 10.2826603507
|
|||
|
2 0.4287654179 11.6673005237
|
|||
|
3 0.5610442419 15.2667904261
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.765507048352902
|
|||
|
@@ 1 2 -109.714622456728648
|
|||
|
@@ 1 3 -109.582343632739438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1254 % / 0.5562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.869233 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.451562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023368 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017124 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.025046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1288 % / 0.7560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.453503 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.855702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046500 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199113
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3461 % / 0.7977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.920311 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.260103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.024142 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.023604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021390
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.3953820253 10.7588921999
|
|||
|
2 0.5834653403 15.8768995483
|
|||
|
3 0.6078759481 16.5411459764
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.748005849386587
|
|||
|
@@ 2 2 -109.559922534370642
|
|||
|
@@ 2 3 -109.535511926552303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.970486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081824 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104725 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.051365 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.076199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.959762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.046685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.950113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.046468 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041689
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.3688300146 10.0363752350
|
|||
|
2 0.5248673939 14.2823683138
|
|||
|
3 0.6025556337 16.3963728562
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.774557860090866
|
|||
|
@@ 2 2 -109.618520480810275
|
|||
|
@@ 2 3 -109.540832240987172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1019 % / 0.6905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.949000 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.233052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026139 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038927 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018389 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.029480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1395 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1322 % / 0.7283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.244367 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892393 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.312796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3883 % / 1.0945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.962854 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.212318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.3953820253 10.7588921999
|
|||
|
2 0.5834653403 15.8768995482
|
|||
|
3 0.6078759481 16.5411459764
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.748005849386516
|
|||
|
@@ 3 2 -109.559922534371310
|
|||
|
@@ 3 3 -109.535511926552260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.970486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081824 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104725 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.051365 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.076199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.959762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.046685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.950113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049067 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.046468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041689
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.3688300146 10.0363752350
|
|||
|
2 0.5248673939 14.2823683138
|
|||
|
3 0.6025556337 16.3963728562
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.774557860090852
|
|||
|
@@ 3 2 -109.618520480810488
|
|||
|
@@ 3 3 -109.540832240987143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1019 % / 0.6905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.949000 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.233052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026139 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038927 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018389 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.029480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1395 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1322 % / 0.7283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.244367 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892393 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.312796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3883 % / 1.0945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.962854 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.212318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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 0.6950898875 18.9143579883
|
|||
|
2 0.9071163102 24.6838904387
|
|||
|
3 0.9387710187 25.5452588753
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.448297987211603
|
|||
|
@@ 4 2 -109.236271564522340
|
|||
|
@@ 4 3 -109.204616855965384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.972892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.057806 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.046349 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.046349 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.071199 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079005 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057094 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.061350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195127
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.961077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.057196 |
|
|||
|
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048915 |
|
|||
|
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.656516 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.656516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.116555 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.076377 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.082398 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.076377 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.082398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9491
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057341
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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 0.6797380245 18.4966125455
|
|||
|
2 0.9057889121 24.6477701012
|
|||
|
3 0.9349018126 25.4399724219
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.463649850223419
|
|||
|
@@ 4 2 -109.237598962541185
|
|||
|
@@ 4 3 -109.208486062053325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1077 % / 0.7715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.989918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.029521 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038239 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021010 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.027306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3582 % / 1.3153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.979383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.027429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198320
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3909 % / 1.3446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.674279 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.674279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.029921 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.029921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026348
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -110.1433878746762645
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -110.1525518515980764
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -110.1526476811104374
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -110.1527929910678552
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -110.1528122779035783
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -110.1528062745752408
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -110.1528065345962091
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -110.1528068127990707
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -110.1528067652925955
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -110.1528067673583564
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -110.152806767358
|
|||
|
Final 2-norm of the CC vector function: 2.25071714D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
|
|||
|
Total RSTAR energy: -110.1433878747
|
|||
|
|
|||
|
Total CC3 energy: -110.1528067674
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
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= 0.595790
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4051986674 11.0260166198
|
|||
|
2 0.4590762393 12.4920999305
|
|||
|
3 0.5920670914 16.1109651035
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.747608099966556
|
|||
|
@@ 1 2 -109.693730528014484
|
|||
|
@@ 1 3 -109.560739675910114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.969801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046076 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094328 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068196 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.934967 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.198161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072643 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047173
|
|||
|
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= 0.592067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405197 11.025982
|
|||
|
2 0.459074 12.492044
|
|||
|
3 0.592061 16.110793
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -109.560746016450224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.969801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046075 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094327 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068197 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.934968 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.198162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 |
|
|||
|
| 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 |
|
|||
|
| 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072642 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 |
|
|||
|
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 |
|
|||
|
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047173
|
|||
|
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= 0.459074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405230 11.026875
|
|||
|
2 0.459081 12.492221
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -109.693726073376510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5972
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.970011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045511 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074453 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093835 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054003 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.962793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067945 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111232 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040907
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.405230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405244 11.027241
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -109.747563090574246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.970086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045309 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074253 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093655 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.053925 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042441
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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= 0.561044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3777804712 10.2799295489
|
|||
|
2 0.4285151068 11.6604892102
|
|||
|
3 0.5594202640 15.2225997375
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -109.775026296156099
|
|||
|
@@ 1 2 -109.724291660586019
|
|||
|
@@ 1 3 -109.593386503396090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1572 % / 0.6680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.872646 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.443448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1622 % / 0.9158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.437027 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.863444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4571 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4930 % / 1.0499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.923909 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.243233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024843
|
|||
|
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= 0.559420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377779 10.279890
|
|||
|
2 0.428513 11.660436
|
|||
|
3 0.559416 15.222474
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -109.593391123607930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 0.6680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.872649 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.443442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1622 % / 0.9158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.437023 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.863446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4571 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4930 % / 1.0499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | -0.923909 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.243233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024843
|
|||
|
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= 0.428513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377766 10.279534
|
|||
|
2 0.428491 11.659832
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -109.724315823883344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1560 % / 0.6636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0011
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.872533 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.443748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026963 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018391 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9305 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.9088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.437678 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.863172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052521 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020683
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.377766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377761 10.279411
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -109.775045369209693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1823 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1555 % / 0.6622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.872556 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.443729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026913 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018375 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018086
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.607876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3942237569 10.7273741130
|
|||
|
2 0.5822356359 15.8434375888
|
|||
|
3 0.6043345288 16.4447790544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.758583010484628
|
|||
|
@@ 2 2 -109.570571131474338
|
|||
|
@@ 2 3 -109.548472238563676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.965936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093120 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055219 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.955974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.942454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054703 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194013
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048569
|
|||
|
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= 0.604335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394223 10.727356
|
|||
|
2 0.582236 15.843445
|
|||
|
3 0.604337 16.444834
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -109.548470225256722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.965937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093119 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055218 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.955971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.942463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054693 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048561
|
|||
|
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= 0.582236
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394226 10.727442
|
|||
|
2 0.582245 15.843703
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -109.570561368636760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8077 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.965976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093019 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115402 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055195 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 126 | | 0.955995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040165
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.394226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394237 10.727724
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -109.758570154066220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.966261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092277 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.114698 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054988 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.602556
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3687892433 10.0352657906
|
|||
|
2 0.5242245910 14.2648767590
|
|||
|
3 0.5993182357 16.3082787765
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -109.784017524107966
|
|||
|
@@ 2 2 -109.628582176323135
|
|||
|
@@ 2 3 -109.553488531628432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.948552 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.232825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019802 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9531 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.241898 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892490 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.311890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.960193 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.211115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028587
|
|||
|
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= 0.599318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368786 10.035178
|
|||
|
2 0.524223 14.264824
|
|||
|
3 0.599307 16.307979
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -109.553499563989007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.948553 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.232824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019803 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.241888 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892491 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.311892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.960193 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.211114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
|
|||
|
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
|
|||
|
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028587
|
|||
|
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= 0.524223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368774 10.034861
|
|||
|
2 0.524244 14.265414
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -109.628562437415866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1262 % / 0.8219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.948579 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.232777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029609 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043036 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019777 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1579 % / 0.8852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.241849 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892534 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.311886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 |
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 |
|
|||
|
| 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020426
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.368774
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368752 10.034258
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -109.784054553269087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1250 % / 0.8152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.948648 |
|
|||
|
| 2 1 | 3 5 | 127 | | 0.232679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029407 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.042799 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019713 |
|
|||
|
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019392
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.607876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3942237569 10.7273741130
|
|||
|
2 0.5822356359 15.8434375888
|
|||
|
3 0.6043345288 16.4447790544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.758583010484642
|
|||
|
@@ 3 2 -109.570571131473315
|
|||
|
@@ 3 3 -109.548472238563647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.965936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093120 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055219 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.955974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.942454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057435 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194013
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048569
|
|||
|
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= 0.604335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394223 10.727356
|
|||
|
2 0.582236 15.843445
|
|||
|
3 0.604337 16.444834
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -109.548470225256693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2700
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.965937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093119 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055218 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.955971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.942463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057425 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048561
|
|||
|
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= 0.582236
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394226 10.727442
|
|||
|
2 0.582245 15.843703
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -109.570561368635765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8077 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.965976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093019 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115402 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055195 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 126 | | 0.955995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040165
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.394226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394237 10.727724
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -109.758570154066234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.966261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092277 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.114698 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054988 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.602556
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3687892433 10.0352657906
|
|||
|
2 0.5242245910 14.2648767590
|
|||
|
3 0.5993182357 16.3082787765
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -109.784017524107966
|
|||
|
@@ 3 2 -109.628582176322453
|
|||
|
@@ 3 3 -109.553488531628417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.948552 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.232825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019802 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9531 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.241898 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892490 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.311890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.960193 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.211115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028587
|
|||
|
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= 0.599318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368786 10.035178
|
|||
|
2 0.524223 14.264824
|
|||
|
3 0.599307 16.307979
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -109.553499563988979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1269 % / 0.8250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.948553 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.232824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019803 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1585 % / 0.8883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.241888 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892491 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.311892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5473 % / 1.4958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.960193 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.211114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 |
|
|||
|
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 |
|
|||
|
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028587
|
|||
|
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= 0.524223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368774 10.034861
|
|||
|
2 0.524244 14.265414
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -109.628562437415184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1262 % / 0.8219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.948579 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.232777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029609 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043036 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019777 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1579 % / 0.8852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.241849 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892534 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.311886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 |
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 |
|
|||
|
| 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020426
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.368774
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368752 10.034258
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -109.784054553269087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1250 % / 0.8152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.948648 |
|
|||
|
| 3 1 | 3 5 | 127 | | 0.232679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029407 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.042799 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019713 |
|
|||
|
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019392
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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= 0.938771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6930416617 18.8586229296
|
|||
|
2 0.9018340949 24.5401540486
|
|||
|
3 0.9284970226 25.2656892189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.459765105674748
|
|||
|
@@ 4 2 -109.250972672508126
|
|||
|
@@ 4 3 -109.224309744790403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8258 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.965851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078418 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057533 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057533 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079724 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085763 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060433 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9837 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.932098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.079149 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.079149 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.099127 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189719
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9611
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.600036 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.600036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.270796 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126964 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.144031 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126964 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.144031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9312
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090853
|
|||
|
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= 0.928497
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693047 18.858769
|
|||
|
2 0.901851 24.540617
|
|||
|
3 0.928542 25.266914
|
|||
|
|
|||
|
Converged root to diff. -0.000045 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -109.224264716890815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.965875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078323 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057496 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057496 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079705 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085745 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060425 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193732
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0170 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.932315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078884 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078884 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098617 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.600489 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.600489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.269779 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126746 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.143723 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126746 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.143723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9313
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178274
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090656
|
|||
|
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= 0.901851
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693058 18.859078
|
|||
|
2 0.901892 24.541721
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -109.250915087755558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.965943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078081 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057405 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057405 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079622 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085680 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060401 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1016 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.932850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078203 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078203 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.097303 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189844
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062924
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.693058
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693150 18.861577
|
|||
|
|
|||
|
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -109.459656528569894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.966430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.076397 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056698 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056698 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079064 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085248 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060244 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.062978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193843
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049243
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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= 0.934902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6793171545 18.4851600924
|
|||
|
2 0.9012835778 24.5251737170
|
|||
|
3 0.9301001228 25.3093117943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -109.473489612824508
|
|||
|
@@ 4 2 -109.251523189580723
|
|||
|
@@ 4 3 -109.222706644593103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9298 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1330 % / 0.9371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6147
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042506 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4994 % / 2.2130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.973900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041043 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041043 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197269
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5818 % / 2.1297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.671438 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.671438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045808 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035860 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045808 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197270
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032933
|
|||
|
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= 0.930100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.679313 18.485041
|
|||
|
2 0.901287 24.525270
|
|||
|
3 0.930103 25.309397
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -109.222703500575207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9298 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1330 % / 0.9371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042505 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4991 % / 2.2120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.973908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041030 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041030 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197270
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2898 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5814 % / 2.1288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.671447 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.671447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045798 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035855 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045798 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197271
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032925
|
|||
|
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= 0.901287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.679315 18.485093
|
|||
|
2 0.901322 24.526226
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -109.251484523567001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9316 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1328 % / 0.9356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.988973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033803 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042462 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022708 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3060 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4974 % / 2.1966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 4 | 49 | | 0.973990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.040619 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.040619 |
|
|||
|
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032827
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.679315
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.679309 18.484945
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -109.473497501355638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1311 % / 0.9241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.989037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033468 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042138 |
|
|||
|
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022601 |
|
|||
|
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020545
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
Total MP2 energy: -110.1319611345
|
|||
|
Total CC2 energy: -110.1332957069
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4070697 | 11.07693 | 89341.477 | 97.14 |
|
|||
|
| ^1A1 | 2 | 0.4629425 | 12.59731 | 101604.141 | 97.48 |
|
|||
|
| ^1A1 | 3 | 0.5870623 | 15.97478 | 128845.285 | 95.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3779091 | 10.28343 | 82941.450 | 99.44 |
|
|||
|
| ^3A1 | 2 | 0.4292511 | 11.68052 | 94209.734 | 99.28 |
|
|||
|
| ^3A1 | 3 | 0.5565710 | 15.14507 | 122153.206 | 98.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 |
|
|||
|
| ^1B1 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 |
|
|||
|
| ^1B1 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 |
|
|||
|
| ^3B1 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 |
|
|||
|
| ^3B1 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 |
|
|||
|
| ^1B2 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 |
|
|||
|
| ^1B2 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 |
|
|||
|
| ^3B2 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 |
|
|||
|
| ^3B2 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7001375 | 19.05171 | 153662.427 | 96.95 |
|
|||
|
| ^1A2 | 2 | 0.9050188 | 24.62682 | 198628.672 | 95.69 |
|
|||
|
| ^1A2 | 3 | 0.9395272 | 25.56584 | 206202.382 | 95.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6835206 | 18.59954 | 150015.434 | 99.42 |
|
|||
|
| ^3A2 | 2 | 0.9038468 | 24.59492 | 198371.437 | 98.52 |
|
|||
|
| ^3A2 | 3 | 0.9334539 | 25.40057 | 204869.444 | 98.55 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -109.7262259839
|
|||
|
2 ^1A1 -109.6703531715
|
|||
|
3 ^1A1 -109.5462333866
|
|||
|
1 ^3A1 -109.7553866520
|
|||
|
2 ^3A1 -109.7040445715
|
|||
|
3 ^3A1 -109.5767247426
|
|||
|
1 ^1B1 -109.7359771673
|
|||
|
2 ^1B1 -109.5484344023
|
|||
|
3 ^1B1 -109.5337134237
|
|||
|
1 ^3B1 -109.7629439926
|
|||
|
2 ^3B1 -109.6070944158
|
|||
|
3 ^3B1 -109.5380887391
|
|||
|
1 ^1B2 -109.7359771673
|
|||
|
2 ^1B2 -109.5484344023
|
|||
|
3 ^1B2 -109.5337134237
|
|||
|
1 ^3B2 -109.7629439926
|
|||
|
2 ^3B2 -109.6070944158
|
|||
|
3 ^3B2 -109.5380887391
|
|||
|
1 ^1A2 -109.4331581657
|
|||
|
2 ^1A2 -109.2282768785
|
|||
|
3 ^1A2 -109.1937685175
|
|||
|
1 ^3A2 -109.4497750880
|
|||
|
2 ^3A2 -109.2294489268
|
|||
|
3 ^3A2 -109.1998418295
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
Total RSTAR energy: -110.1332957069
|
|||
|
Total CCSD energy: -110.1433878747
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4066743 | 11.06617 | 89254.682 | 96.31 |
|
|||
|
| ^1A1 | 2 | 0.4606311 | 12.53441 | 101096.840 | 96.39 |
|
|||
|
| ^1A1 | 3 | 0.5957896 | 16.21226 | 130760.709 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3778808 | 10.28266 | 82935.254 | 99.32 |
|
|||
|
| ^3A1 | 2 | 0.4287654 | 11.66730 | 94103.131 | 99.12 |
|
|||
|
| ^3A1 | 3 | 0.5610442 | 15.26679 | 123134.977 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 |
|
|||
|
| ^1B1 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 |
|
|||
|
| ^1B1 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 |
|
|||
|
| ^3B1 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 |
|
|||
|
| ^3B1 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 |
|
|||
|
| ^1B2 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 |
|
|||
|
| ^1B2 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 |
|
|||
|
| ^3B2 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 |
|
|||
|
| ^3B2 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6950899 | 18.91436 | 152554.595 | 95.19 |
|
|||
|
| ^1A2 | 2 | 0.9071163 | 24.68389 | 199089.016 | 94.58 |
|
|||
|
| ^1A2 | 3 | 0.9387710 | 25.54526 | 206036.421 | 91.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6797380 | 18.49661 | 149185.251 | 99.12 |
|
|||
|
| ^3A2 | 2 | 0.9057889 | 24.64777 | 198797.686 | 98.33 |
|
|||
|
| ^3A2 | 3 | 0.9349018 | 25.43997 | 205187.229 | 98.26 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -109.7367136163
|
|||
|
2 ^1A1 -109.6827567763
|
|||
|
3 ^1A1 -109.5475982405
|
|||
|
1 ^3A1 -109.7655070484
|
|||
|
2 ^3A1 -109.7146224567
|
|||
|
3 ^3A1 -109.5823436327
|
|||
|
1 ^1B1 -109.7480058494
|
|||
|
2 ^1B1 -109.5599225344
|
|||
|
3 ^1B1 -109.5355119266
|
|||
|
1 ^3B1 -109.7745578601
|
|||
|
2 ^3B1 -109.6185204808
|
|||
|
3 ^3B1 -109.5408322410
|
|||
|
1 ^1B2 -109.7480058494
|
|||
|
2 ^1B2 -109.5599225344
|
|||
|
3 ^1B2 -109.5355119266
|
|||
|
1 ^3B2 -109.7745578601
|
|||
|
2 ^3B2 -109.6185204808
|
|||
|
3 ^3B2 -109.5408322410
|
|||
|
1 ^1A2 -109.4482979872
|
|||
|
2 ^1A2 -109.2362715645
|
|||
|
3 ^1A2 -109.2046168560
|
|||
|
1 ^3A2 -109.4636498502
|
|||
|
2 ^3A2 -109.2375989625
|
|||
|
3 ^3A2 -109.2084860621
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -109.7103149627
|
|||
|
Total RSTAR energy: -110.1433878747
|
|||
|
Total CC3 energy: -110.1528067674
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4052437 | 11.02724 | 88940.706 | 95.50 |
|
|||
|
| ^1A1 | 2 | 0.4590807 | 12.49222 | 100756.565 | 95.82 |
|
|||
|
| ^1A1 | 3 | 0.5920608 | 16.11079 | 129942.314 | 94.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3777614 | 10.27941 | 82909.043 | 99.18 |
|
|||
|
| ^3A1 | 2 | 0.4284909 | 11.65983 | 94042.891 | 98.93 |
|
|||
|
| ^3A1 | 3 | 0.5594156 | 15.22247 | 122777.541 | 98.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 |
|
|||
|
| ^1B1 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 |
|
|||
|
| ^1B1 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 |
|
|||
|
| ^3B1 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 |
|
|||
|
| ^3B1 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 |
|
|||
|
| ^1B2 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 |
|
|||
|
| ^1B2 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 |
|
|||
|
| ^3B2 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 |
|
|||
|
| ^3B2 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6931502 | 18.86158 | 152128.892 | 93.94 |
|
|||
|
| ^1A2 | 2 | 0.9018917 | 24.54172 | 197942.342 | 90.10 |
|
|||
|
| ^1A2 | 3 | 0.9285421 | 25.26691 | 203791.422 | 79.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6793093 | 18.48495 | 149091.149 | 98.94 |
|
|||
|
| ^3A2 | 2 | 0.9013222 | 24.52623 | 197817.365 | 97.31 |
|
|||
|
| ^3A2 | 3 | 0.9301033 | 25.30940 | 204134.070 | 97.29 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -109.7475630906
|
|||
|
2 ^1A1 -109.6937260734
|
|||
|
3 ^1A1 -109.5607460165
|
|||
|
1 ^3A1 -109.7750453692
|
|||
|
2 ^3A1 -109.7243158239
|
|||
|
3 ^3A1 -109.5933911236
|
|||
|
1 ^1B1 -109.7585701541
|
|||
|
2 ^1B1 -109.5705613686
|
|||
|
3 ^1B1 -109.5484702253
|
|||
|
1 ^3B1 -109.7840545533
|
|||
|
2 ^3B1 -109.6285624374
|
|||
|
3 ^3B1 -109.5534995640
|
|||
|
1 ^1B2 -109.7585701541
|
|||
|
2 ^1B2 -109.5705613686
|
|||
|
3 ^1B2 -109.5484702253
|
|||
|
1 ^3B2 -109.7840545533
|
|||
|
2 ^3B2 -109.6285624374
|
|||
|
3 ^3B2 -109.5534995640
|
|||
|
1 ^1A2 -109.4596565286
|
|||
|
2 ^1A2 -109.2509150878
|
|||
|
3 ^1A2 -109.2242647169
|
|||
|
1 ^3A2 -109.4734975014
|
|||
|
2 ^3A2 -109.2514845236
|
|||
|
3 ^3A2 -109.2227035006
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 77502.024 19624.311
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:20:44 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 21 hours 31 minutes 51 seconds
|
|||
|
Total wall time used in DALTON: 5 hours 27 minutes 7 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:20:44 2020
|
|||
|
Host name : nazare089.cluster
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