8530 lines
352 KiB
Plaintext
8530 lines
352 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 14:03:01 2020
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Host name : nazare050.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 2.000
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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 0.85729855 Isotope 1
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6 : 0.00000000 0.00000000 -1.14270145 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
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|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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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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|
----------------------------------------------------------------------
|
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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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|
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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 -1.1427014513
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
|
|||
|
|
|||
|
|
|||
|
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 : 1.058354 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.058354
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 7.679736 0.000000 1.000000 0.000000
|
|||
|
IC 7.679736 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 65806.82 MHz ( 2.195079 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 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 4.41 seconds
|
|||
|
Total CPU time used in HERMIT: 4.73 seconds
|
|||
|
Total wall time used in HERMIT: 1.20 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
|
|||
|
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
|
|||
|
-0.118477
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.731716 -0.291384
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.731716 -0.291384
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:02 2020
|
|||
|
Host name : nazare050.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 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.004973
|
|||
|
@ MULPOP C 0.20; O -0.20;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.992022
|
|||
|
@ MULPOP C 0.17; O -0.17;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997877
|
|||
|
@ MULPOP C 0.11; O -0.11;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996948
|
|||
|
@ MULPOP C 0.10; O -0.10;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997565
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997430
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997443
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997444
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997444
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997444
|
|||
|
@ MULPOP C 0.08; O -0.08;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.785047446070 3.27D-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 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582
|
|||
|
0.19670679 0.22795704 0.40786259 0.56447370 0.68485045
|
|||
|
0.73686951 0.84193189 1.16078912 1.24808744 1.31242125
|
|||
|
1.70474457 1.73584015 1.89748976 2.10136814 2.16967833
|
|||
|
2.17682778 2.54054520 3.35823199 3.62457654 3.79930305
|
|||
|
|
|||
|
2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
|
|||
|
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
|
|||
|
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
|
|||
|
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
|
|||
|
6.45641909
|
|||
|
|
|||
|
3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
|
|||
|
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
|
|||
|
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
|
|||
|
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
|
|||
|
6.45641909
|
|||
|
|
|||
|
4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305
|
|||
|
3.93993973 4.21102947 5.06377650 6.09508605 6.46073396
|
|||
|
7.44435968 9.26832876 10.74598806 11.84541775 12.22041165
|
|||
|
21.78714644
|
|||
|
|
|||
|
E(LUMO) : 0.14628747 au (symmetry 3)
|
|||
|
- E(HOMO) : -0.54553582 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.69182329 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.420 0.939
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.785047446070
|
|||
|
@ Nuclear repulsion: 24.000000000000
|
|||
|
@ Electronic energy: -136.785047446070
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000327297
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
|||
|
Host name : nazare050.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 0.0001 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062
|
|||
|
2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765
|
|||
|
3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403
|
|||
|
4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181
|
|||
|
5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077
|
|||
|
6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802
|
|||
|
7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239
|
|||
|
8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375
|
|||
|
9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269
|
|||
|
10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
|
|||
|
11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
|
|||
|
12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124
|
|||
|
13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
|
|||
|
14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
|
|||
|
15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728
|
|||
|
16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
|
|||
|
17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
|
|||
|
18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740
|
|||
|
21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183
|
|||
|
22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
|
|||
|
23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
|
|||
|
24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363
|
|||
|
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
|
|||
|
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208
|
|||
|
27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
|
|||
|
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
|
|||
|
29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
|
|||
|
30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007
|
|||
|
31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181
|
|||
|
32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772
|
|||
|
33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866
|
|||
|
34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263
|
|||
|
35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266
|
|||
|
36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224
|
|||
|
37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979
|
|||
|
38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568
|
|||
|
39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
|
|||
|
43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
|
|||
|
44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
|
|||
|
45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316
|
|||
|
46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
|
|||
|
47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
|
|||
|
48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858
|
|||
|
52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
|
|||
|
53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
|
|||
|
54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841
|
|||
|
56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152
|
|||
|
2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320
|
|||
|
3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820
|
|||
|
4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808
|
|||
|
5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185
|
|||
|
6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718
|
|||
|
7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145
|
|||
|
8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453
|
|||
|
9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776
|
|||
|
10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
|
|||
|
11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
|
|||
|
12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634
|
|||
|
13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
|
|||
|
14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
|
|||
|
15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504
|
|||
|
16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
|
|||
|
17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
|
|||
|
18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156
|
|||
|
19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
|
|||
|
20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
|
|||
|
21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246
|
|||
|
22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
|
|||
|
23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
|
|||
|
24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853
|
|||
|
25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
|
|||
|
26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401
|
|||
|
27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
|
|||
|
28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
|
|||
|
29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
|
|||
|
30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498
|
|||
|
31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000
|
|||
|
32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015
|
|||
|
33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337
|
|||
|
34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283
|
|||
|
35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188
|
|||
|
36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564
|
|||
|
37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697
|
|||
|
38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100
|
|||
|
39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387
|
|||
|
40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
|
|||
|
41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
|
|||
|
42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229
|
|||
|
43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
|
|||
|
44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
|
|||
|
45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920
|
|||
|
46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
|
|||
|
47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
|
|||
|
48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474
|
|||
|
49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
|
|||
|
50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
|
|||
|
51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050
|
|||
|
52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
|
|||
|
53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
|
|||
|
54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339
|
|||
|
55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
|
|||
|
56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154
|
|||
|
57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
|
|||
|
58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
|
|||
|
59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
|
|||
|
60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx -0.0828
|
|||
|
11 C :dyy 0.0828
|
|||
|
13 C :dxx 0.4877
|
|||
|
14 C :dyy -0.4877
|
|||
|
16 C :dxx -0.3502
|
|||
|
17 C :dyy 0.3502
|
|||
|
22 C :fxxz 0.0392
|
|||
|
23 C :fyyz -0.0392
|
|||
|
25 C :g500 -0.0416
|
|||
|
27 C :g500 -0.0516
|
|||
|
28 C :g500 0.0416
|
|||
|
29 C :g500 0.0516
|
|||
|
40 O :dxx 0.0381
|
|||
|
41 O :dyy -0.0381
|
|||
|
43 O :dxx -0.1117
|
|||
|
44 O :dyy 0.1117
|
|||
|
46 O :dxx 0.5609
|
|||
|
47 O :dyy -0.5609
|
|||
|
52 O :fxxz -0.0116
|
|||
|
53 O :fyyz 0.0116
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
|
|||
|
2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
|
|||
|
3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
|
|||
|
4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
|
|||
|
5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
|
|||
|
6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
|
|||
|
7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
|
|||
|
8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
|||
|
9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
|||
|
10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
|
|||
|
11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
|||
|
12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
|||
|
13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
|
|||
|
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
|||
|
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
|||
|
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
|
|||
|
17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
|
|||
|
18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
|
|||
|
19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
|
|||
|
20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
|
|||
|
21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
|
|||
|
22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
|
|||
|
23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
|
|||
|
24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
|||
|
25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
|||
|
26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
|
|||
|
27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
|||
|
28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
|||
|
29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
|
|||
|
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
|||
|
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
|||
|
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0000 0.1582 -0.0511 0.9881
|
|||
|
2 C :px 0.0000 0.0078 0.0394 -2.6239
|
|||
|
3 C :px -0.0000 0.0185 0.0177 11.8767
|
|||
|
4 C :px 0.0000 0.0435 0.4920 -1.2356
|
|||
|
5 C :dxz 0.0000 -0.7325 0.4413 0.1604
|
|||
|
6 C :dxz -0.0000 4.5334 -2.5570 -0.9937
|
|||
|
7 C :dxz 0.0000 -1.1985 0.8373 0.2090
|
|||
|
8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948
|
|||
|
9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948
|
|||
|
10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141
|
|||
|
11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231
|
|||
|
12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231
|
|||
|
13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248
|
|||
|
14 C :g500 0.0018 -0.3728 0.2167 0.0759
|
|||
|
15 C :g500 -0.0053 -0.3728 0.2167 0.0759
|
|||
|
16 C :g500 0.0000 -0.4106 0.2556 0.0668
|
|||
|
17 O :px -0.0000 -0.6017 -0.2299 0.0988
|
|||
|
18 O :px 0.0000 -3.0744 -2.1529 0.5934
|
|||
|
19 O :px -0.0000 11.3835 7.0840 -1.8513
|
|||
|
20 O :px -0.0000 -0.6631 -1.1389 0.0425
|
|||
|
21 O :dxz -0.0000 0.0014 -0.0261 0.0013
|
|||
|
22 O :dxz 0.0000 -0.0882 0.1330 0.0258
|
|||
|
23 O :dxz 0.0000 0.1319 -0.3132 -0.1909
|
|||
|
24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086
|
|||
|
25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086
|
|||
|
26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039
|
|||
|
27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307
|
|||
|
28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307
|
|||
|
29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
|
|||
|
2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
|
|||
|
3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
|
|||
|
4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
|
|||
|
5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
|
|||
|
6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
|
|||
|
7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
|
|||
|
8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
|||
|
9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
|||
|
10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
|
|||
|
11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
|||
|
12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
|||
|
13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
|
|||
|
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
|||
|
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
|||
|
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
|
|||
|
17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
|
|||
|
18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
|
|||
|
19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
|
|||
|
20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
|
|||
|
21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
|
|||
|
22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
|
|||
|
23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
|
|||
|
24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
|||
|
25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
|||
|
26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
|
|||
|
27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
|||
|
28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
|||
|
29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
|
|||
|
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
|||
|
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
|||
|
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.1582 0.0511 0.9881
|
|||
|
2 C :py -0.0000 0.0078 -0.0394 -2.6239
|
|||
|
3 C :py 0.0000 0.0185 -0.0177 11.8767
|
|||
|
4 C :py -0.0000 0.0435 -0.4920 -1.2356
|
|||
|
5 C :dyz -0.0000 -0.7325 -0.4413 0.1604
|
|||
|
6 C :dyz 0.0000 4.5334 2.5570 -0.9937
|
|||
|
7 C :dyz 0.0000 -1.1985 -0.8373 0.2090
|
|||
|
8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948
|
|||
|
9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948
|
|||
|
10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141
|
|||
|
11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231
|
|||
|
12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231
|
|||
|
13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248
|
|||
|
14 C :g500 -0.0053 -0.3728 -0.2167 0.0759
|
|||
|
15 C :g500 0.0018 -0.3728 -0.2167 0.0759
|
|||
|
16 C :g500 -0.0000 -0.4106 -0.2556 0.0668
|
|||
|
17 O :py -0.0000 -0.6017 0.2299 0.0988
|
|||
|
18 O :py 0.0000 -3.0744 2.1529 0.5934
|
|||
|
19 O :py -0.0000 11.3835 -7.0840 -1.8513
|
|||
|
20 O :py 0.0000 -0.6631 1.1389 0.0425
|
|||
|
21 O :dyz 0.0000 0.0014 0.0261 0.0013
|
|||
|
22 O :dyz -0.0000 -0.0882 -0.1330 0.0258
|
|||
|
23 O :dyz 0.0000 0.1319 0.3132 -0.1909
|
|||
|
24 O :fxxy 0.0021 -0.0488 0.0333 0.0086
|
|||
|
25 O :fyyy -0.0007 -0.0488 0.0333 0.0086
|
|||
|
26 O :fyzz -0.0000 -0.0384 0.0294 0.0039
|
|||
|
27 O :fxxy -0.0261 -1.2925 0.8762 0.2307
|
|||
|
28 O :fyyy 0.0087 -1.2925 0.8762 0.2307
|
|||
|
29 O :fyzz 0.0000 -1.2917 1.0133 0.3064
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815
|
|||
|
2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625
|
|||
|
3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054
|
|||
|
4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253
|
|||
|
5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275
|
|||
|
6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
|
|||
|
7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
|
|||
|
8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272
|
|||
|
9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194
|
|||
|
10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333
|
|||
|
11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348
|
|||
|
12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837
|
|||
|
13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688
|
|||
|
14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
|
|||
|
15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
|
|||
|
16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 -0.2736 -0.3437
|
|||
|
2 C :dxy 0.0000 1.5693 2.2682
|
|||
|
3 C :dxy -0.0000 0.1152 -0.0899
|
|||
|
4 C :fxyz -0.0000 -0.6800 0.9158
|
|||
|
5 C :fxyz 0.0000 1.0447 0.1044
|
|||
|
6 C :g500 -0.2881 -0.2385 -0.2899
|
|||
|
7 C :g500 0.2881 -0.2385 -0.2899
|
|||
|
8 C :g500 -0.0000 0.6134 0.3142
|
|||
|
9 O :dxy -0.0000 -0.0547 -0.1228
|
|||
|
10 O :dxy 0.0000 0.0385 0.1078
|
|||
|
11 O :dxy -0.0000 -0.7298 -0.2790
|
|||
|
12 O :fxyz -0.0000 -0.0125 -0.0765
|
|||
|
13 O :fxyz 0.0000 0.7225 0.7836
|
|||
|
14 O :g500 -0.0077 -0.0266 -0.0722
|
|||
|
15 O :g500 0.0077 -0.0266 -0.0722
|
|||
|
16 O :g500 -0.0000 -0.1199 0.0062
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.52 seconds
|
|||
|
Total wall time used in SIRIUS : 0.96 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
|||
|
Host name : nazare050.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.2302030309566163
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.2298740910380275
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.2352114733670163
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.2365892417747233
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.2364420706007451
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.2364207248602384
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.2364267339392114
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.2364271867081413
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.2364269756607342
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.2364269700152590
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.236426970015
|
|||
|
Final 2-norm of the CC vector function: 1.41293558D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
|
|||
|
Total MP2 energy: -113.2302030310
|
|||
|
|
|||
|
Total CC2 energy: -113.2364269700
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.307
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4467882440 12.1577265668
|
|||
|
2 0.4707593273 12.8100129258
|
|||
|
3 0.5063719994 13.7790830276
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.789638726057390
|
|||
|
@@ 1 2 -112.765667642706234
|
|||
|
@@ 1 3 -112.730054970659012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1577 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.626508 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.279216 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.626504 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.279221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.050654 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.039781 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050653 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.039781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6964 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7156
|
|||
|
|
|||
|
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 | | 0.941602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064158 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046304 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.047438 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.064435 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.047438 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.064435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195649
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5878 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3204
|
|||
|
|
|||
|
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 | | 0.944553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048364 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069245 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.040230 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.046437 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.046437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196558
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036944
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.307
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3758900910 10.2284896863
|
|||
|
2 0.4076227679 11.0919797489
|
|||
|
3 0.4426806702 12.0459537983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.860536879037156
|
|||
|
@@ 1 2 -112.828804202157627
|
|||
|
@@ 1 3 -112.793746299847356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3775 % / 0.4601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8808
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.611965 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.298068 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.611950 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.298061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199161
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0546 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2156 % / 0.7298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.622345 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.291320 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.622401 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.291336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.038950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3088 % / 0.7288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7659
|
|||
|
|
|||
|
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 | | 0.907719 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.349469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026807 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020373
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.156
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3455402307 9.4026279763
|
|||
|
2 0.5271252875 14.3438087245
|
|||
|
3 0.5452694381 14.8375361790
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.890886739361420
|
|||
|
@@ 2 2 -112.709301682533550
|
|||
|
@@ 2 3 -112.691157531881913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2371 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0572
|
|||
|
|
|||
|
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 | | 0.897813 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.317671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049254 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.047496 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.040915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5725
|
|||
|
|
|||
|
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 | | -0.389859 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.198064 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.362449 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.781244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.043407 |
|
|||
|
| 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.042783 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.045289 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.059029 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.062527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1177
|
|||
|
|
|||
|
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 | | 0.786686 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.263463 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.470353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076429 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049033 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.089993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.156
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2588723708 7.0442755439
|
|||
|
2 0.4879200322 13.2769794612
|
|||
|
3 0.5175756100 14.0839487811
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.977554599188423
|
|||
|
@@ 2 2 -112.748506937767175
|
|||
|
@@ 2 3 -112.718851360028225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1769 % / 0.4997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1164
|
|||
|
|
|||
|
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 | | 0.879602 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.432640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5240 % / 1.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4417
|
|||
|
|
|||
|
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 | | -0.875559 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.404094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033316 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040222 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2890 % / 0.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4035
|
|||
|
|
|||
|
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 | | -0.430661 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.865817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026994 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021149
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.172
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3455402307 9.4026279763
|
|||
|
2 0.5271252875 14.3438087245
|
|||
|
3 0.5452694381 14.8375361790
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.890886739361449
|
|||
|
@@ 3 2 -112.709301682533564
|
|||
|
@@ 3 3 -112.691157531881927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2371 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0572
|
|||
|
|
|||
|
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 | | 0.897813 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.317671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047496 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049254 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.040915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5725
|
|||
|
|
|||
|
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 | | -0.389859 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.198064 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.362449 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.781244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.042783 |
|
|||
|
| 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.043407 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.045289 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.059029 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.062527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1177
|
|||
|
|
|||
|
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 | | 0.786686 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.263463 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.470353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.089993 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049033 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.076429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.172
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2588723708 7.0442755439
|
|||
|
2 0.4879200322 13.2769794612
|
|||
|
3 0.5175756100 14.0839487811
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.977554599188451
|
|||
|
@@ 3 2 -112.748506937767189
|
|||
|
@@ 3 3 -112.718851360028239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1769 % / 0.4997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1164
|
|||
|
|
|||
|
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 | | 0.879602 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.432640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5240 % / 1.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4417
|
|||
|
|
|||
|
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 | | -0.875559 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.404094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035059 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040222 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2890 % / 0.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4035
|
|||
|
|
|||
|
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 | | -0.430661 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.865817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026994 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021149
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4355882777 11.8529599825
|
|||
|
2 0.4467884396 12.1577318902
|
|||
|
3 0.6657661079 18.1164173566
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.800838692289545
|
|||
|
@@ 4 2 -112.789638530427737
|
|||
|
@@ 4 3 -112.570660862093717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5457 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2868
|
|||
|
|
|||
|
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 | | 0.622098 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.282604 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.622096 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.282604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.044893 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.044892 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.044892 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.044893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1577 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8892
|
|||
|
|
|||
|
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 | | 0.624370 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.278270 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.624372 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.278271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047737 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.047737 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.053223 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.053224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3755
|
|||
|
|
|||
|
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 | | -0.276175 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.623485 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.276158 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.623446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.060601 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055915 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055920 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.060606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044560
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4076244053 11.0920243062
|
|||
|
2 0.4348547972 11.8330009610
|
|||
|
3 0.6628012483 18.0357394217
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.828802564708113
|
|||
|
@@ 4 2 -112.801572172858457
|
|||
|
@@ 4 3 -112.573625721740044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0546 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2156 % / 0.7298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2362
|
|||
|
|
|||
|
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 | | 0.622369 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.291326 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.622379 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.291330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020833 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2493 % / 0.9312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1491
|
|||
|
|
|||
|
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 | | -0.629839 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.284586 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.629843 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.284586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025469 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198816
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4272 % / 1.1606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8728
|
|||
|
|
|||
|
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 | | -0.288209 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.630646 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.288220 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.630675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.029656 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.027268 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.027264 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.029652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198406
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025201
|
|||
|
|
|||
|
|
|||
|
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 : -113.2364269700152590
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.2252320887201620
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.2329077105434436
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.2344590211574342
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.2344480896036885
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.2344703898803004
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.2344602246736400
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.2344578060733795
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.2344570210090353
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.2344567594353180
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.2344567320789963
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.2344566998703925
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.2344566964051324
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.234456696405
|
|||
|
Final 2-norm of the CC vector function: 1.00881892D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
|
|||
|
Total RSTAR energy: -113.2364269700
|
|||
|
|
|||
|
Total CCSD energy: -113.2344566964
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.4317425700 11.7483129526
|
|||
|
2 0.4711666710 12.8210973107
|
|||
|
3 0.5050823673 13.7439903544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.802714126385595
|
|||
|
@@ 1 2 -112.763290025433449
|
|||
|
@@ 1 3 -112.729374329100935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.614240 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.284919 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.614240 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.284919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.061922 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059860 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.061922 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9163
|
|||
|
|
|||
|
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 | | 0.933101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065583 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055091 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.058209 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.077491 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.058209 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.077491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8054 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1946 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2721
|
|||
|
|
|||
|
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 | | 0.937527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058446 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.080057 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.062306 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.054080 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.054080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194736
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045583
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3641964451 9.9102893964
|
|||
|
2 0.3975639751 10.8182660734
|
|||
|
3 0.4434721038 12.0674898032
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.870260251272938
|
|||
|
@@ 1 2 -112.836892721346274
|
|||
|
@@ 1 3 -112.790984592594882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3831 % / 0.5771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.609964 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.298859 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.609964 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.298859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1702 % / 0.9492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.619321 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.294031 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.619321 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.294030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.042451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2624 % / 1.0843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5590
|
|||
|
|
|||
|
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 | | 0.907854 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.345071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.025173 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.033580 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.025173 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.033580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198649
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3432603960 9.3405905192
|
|||
|
2 0.5264455408 14.3253118752
|
|||
|
3 0.5475920970 14.9007389413
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.891196300420262
|
|||
|
@@ 2 2 -112.708011155645366
|
|||
|
@@ 2 3 -112.686864599424865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6781 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
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 | | 0.892374 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.317908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.076712 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050428 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.051606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7272
|
|||
|
|
|||
|
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 | | -0.407513 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.334712 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.772288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.087013 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054544 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060177 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.082045 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193168
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5301 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5195
|
|||
|
|
|||
|
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 | | 0.760358 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.278713 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.473079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.061339 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088324 |
|
|||
|
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.060033 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.083102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054662
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2570376674 6.9943507244
|
|||
|
2 0.4903608859 13.3433984671
|
|||
|
3 0.5161155514 14.0442185662
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.977419028994035
|
|||
|
@@ 2 2 -112.744095810528478
|
|||
|
@@ 2 3 -112.718341144992664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1554 % / 0.7557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4292
|
|||
|
|
|||
|
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 | | 0.876563 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.435464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.025925 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3534 % / 1.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4096
|
|||
|
|
|||
|
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 | | -0.870521 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.411250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036462 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.031663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198203
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2339 % / 1.3181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9643
|
|||
|
|
|||
|
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 | | -0.433145 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.867651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.046459 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026497 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3432603960 9.3405905192
|
|||
|
2 0.5264455408 14.3253118752
|
|||
|
3 0.5475920970 14.9007389413
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.891196300420276
|
|||
|
@@ 3 2 -112.708011155645366
|
|||
|
@@ 3 3 -112.686864599424865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6781 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
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 | | 0.892374 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.317908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050428 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.076712 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.051606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7272
|
|||
|
|
|||
|
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 | | -0.407513 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.334712 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.772288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054544 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.087013 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060177 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.082045 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193168
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5301 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5195
|
|||
|
|
|||
|
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 | | 0.760358 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.278713 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.473079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083102 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088324 |
|
|||
|
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.060033 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.061339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054662
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2570376674 6.9943507244
|
|||
|
2 0.4903608859 13.3433984671
|
|||
|
3 0.5161155514 14.0442185662
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.977419028994035
|
|||
|
@@ 3 2 -112.744095810528478
|
|||
|
@@ 3 3 -112.718341144992650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1554 % / 0.7557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4292
|
|||
|
|
|||
|
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 | | 0.876563 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.435464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.025925 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3534 % / 1.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4096
|
|||
|
|
|||
|
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 | | -0.870521 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.411250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031663 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198203
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2339 % / 1.3181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9643
|
|||
|
|
|||
|
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 | | -0.433145 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.867651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026497 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.046459 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4263966877 11.6028440936
|
|||
|
2 0.4317429133 11.7483222941
|
|||
|
3 0.6626285565 18.0310402385
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.808060008751838
|
|||
|
@@ 4 2 -112.802713783091960
|
|||
|
@@ 4 3 -112.571828139939669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6028 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5797
|
|||
|
|
|||
|
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 | | 0.615158 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.286411 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.615158 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.286411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051477 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051477 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051477 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2346 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7123
|
|||
|
|
|||
|
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 | | 0.610344 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.283155 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.610344 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.283155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.080238 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.057096 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.057096 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065966 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193116
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9193
|
|||
|
|
|||
|
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 | | -0.285308 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.613343 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.285306 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.613339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.058262 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.061015 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.061016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049445
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3975625667 10.8182277509
|
|||
|
2 0.4202618709 11.4359072366
|
|||
|
3 0.6594596340 17.9448094706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.836894129671677
|
|||
|
@@ 4 2 -112.814194825550189
|
|||
|
@@ 4 3 -112.574997062447736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1702 % / 0.9494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3980
|
|||
|
|
|||
|
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 | | 0.619313 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.294050 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619312 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.294050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024482 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2165 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1902 % / 1.5933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4209
|
|||
|
|
|||
|
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 | | -0.624179 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.289298 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.624179 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.289298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.041135 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.031795 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2944 % / 1.5030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3916
|
|||
|
|
|||
|
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 | | -0.291677 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.627415 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.291686 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.627432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027822 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027822 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.030673 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.030672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026813
|
|||
|
|
|||
|
|
|||
|
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 : -113.2344566964051324
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.2534087295219365
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.2524434303453233
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.2529604328452706
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.2531215173438284
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.2531044206880040
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.2531077180342862
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.2531084147501019
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.2531084172107398
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.253108417211
|
|||
|
Final 2-norm of the CC vector function: 4.14038308D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
|
|||
|
Total RSTAR energy: -113.2344566964
|
|||
|
|
|||
|
Total CC3 energy: -113.2531084172
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.505082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4298002365 11.6954593697
|
|||
|
2 0.4624078445 12.5827575191
|
|||
|
3 0.4979934079 13.5510899553
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.823308180681806
|
|||
|
@@ 1 2 -112.790700572685523
|
|||
|
@@ 1 3 -112.755115009351670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.610824 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.279377 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610824 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.279377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070921 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067811 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070921 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067811 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056627 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1800 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4333
|
|||
|
|
|||
|
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 | | 0.929226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058715 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067430 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067430 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7922
|
|||
|
|
|||
|
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 | | 0.936039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065367 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064008 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053895 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050996
|
|||
|
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= 0.497993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429817 11.695925
|
|||
|
2 0.462434 12.583467
|
|||
|
3 0.498012 13.551593
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.755096504528922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6959 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.610832 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.279387 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610832 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.279387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070903 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067795 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070903 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067795 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056618 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1800 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4333
|
|||
|
|
|||
|
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 | | 0.929227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058720 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067429 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067429 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7922
|
|||
|
|
|||
|
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 | | 0.936041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065365 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064009 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053894 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050996
|
|||
|
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= 0.462434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429899 11.698147
|
|||
|
2 0.462612 12.588301
|
|||
|
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= 0.462612
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429899 11.698140
|
|||
|
2 0.462611 12.588283
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.790497498291927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6981 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.610892 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.279469 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610892 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.279469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070749 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067660 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070749 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067660 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056478 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4403
|
|||
|
|
|||
|
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 | | 0.929299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077002 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058635 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067287 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090524 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067287 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055823
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429974 11.700178
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.823134783730069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.610947 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.279535 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610947 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.279535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070620 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067552 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070620 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067552 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056341 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052772
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.443472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3666535040 9.9771493700
|
|||
|
2 0.3986399277 10.8475442338
|
|||
|
3 0.4355618873 11.8522418624
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.886454913185730
|
|||
|
@@ 1 2 -112.854468489520244
|
|||
|
@@ 1 3 -112.817546529914210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5096 % / 0.6767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.610861 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.295281 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610861 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.295281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 1.1979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.619976 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.290205 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.619976 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.290205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3332 % / 1.3953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5403
|
|||
|
|
|||
|
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 | | 0.913435 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.325359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026294
|
|||
|
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= 0.435562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366645 9.976905
|
|||
|
2 0.398634 10.847379
|
|||
|
3 0.435582 11.852778
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.817526841289350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5096 % / 0.6767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.610862 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.295281 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610862 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.295281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 1.1979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.619976 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.290205 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.619976 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.290205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3331 % / 1.3953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5403
|
|||
|
|
|||
|
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 | | 0.913436 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.325361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 |
|
|||
|
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 |
|
|||
|
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026294
|
|||
|
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= 0.398634
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366666 9.977479
|
|||
|
2 0.398678 10.848576
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.854430555002509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8177 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5069 % / 0.6754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1422
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.610863 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.295324 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610863 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.295324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198814
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1987 % / 1.1935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4162
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.619988 |
|
|||
|
| 2 2 | 2 1 | 277 | | -0.290237 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.619988 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.290237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051114 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024165 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198603
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023598
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.366666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366679 9.977844
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.886429396564125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5054 % / 0.6746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.610868 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.295347 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.610868 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.295347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021725
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.547592
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3387614256 9.2181673065
|
|||
|
2 0.5180893847 14.0979293020
|
|||
|
3 0.5406632355 14.7121950289
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.914346991647875
|
|||
|
@@ 2 2 -112.735019032518409
|
|||
|
@@ 2 3 -112.712445181727944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6985
|
|||
|
|
|||
|
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 | | 0.891137 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.303800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092687 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052285 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054551 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059267 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053722 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0572
|
|||
|
|
|||
|
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 | | -0.419557 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.191903 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.310216 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.756319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116525 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067533 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072729 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7398
|
|||
|
|
|||
|
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 | | 0.723578 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.273971 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.489052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083796 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122269 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070706 |
|
|||
|
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080494 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9398
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068573
|
|||
|
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= 0.540663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.338785 9.218814
|
|||
|
2 0.518119 14.098732
|
|||
|
3 0.540685 14.712792
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.712423248697021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6987
|
|||
|
|
|||
|
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 | | 0.891122 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.303829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092685 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052284 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054552 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059255 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053715 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0582
|
|||
|
|
|||
|
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 | | -0.419650 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.191958 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.310279 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.756267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116494 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067513 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072696 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2572 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7415
|
|||
|
|
|||
|
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 | | 0.723590 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.273947 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.489184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083693 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122195 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070655 |
|
|||
|
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080462 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9398
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068536
|
|||
|
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= 0.518119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.338871 9.221138
|
|||
|
2 0.518210 14.101224
|
|||
|
|
|||
|
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.734897962192477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7024
|
|||
|
|
|||
|
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 | | 0.891129 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.303940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092576 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052215 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054489 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059177 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053608 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0631
|
|||
|
|
|||
|
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 | | -0.419824 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.192086 |
|
|||
|
| 2 1 | 1 5 | 125 | | -0.310537 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.756211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116277 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067385 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072536 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9558
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062070
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.338871
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339486 9.237893
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339486
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339485 9.237846
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.913623823960748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2824 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7264
|
|||
|
|
|||
|
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 | | 0.891146 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.304652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091828 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054092 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.058652 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053023 |
|
|||
|
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051837
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.516116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2543054126 6.9200022902
|
|||
|
2 0.4879427420 13.2775974242
|
|||
|
3 0.5087099548 13.8427020317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.998803004562930
|
|||
|
@@ 2 2 -112.765165675242642
|
|||
|
@@ 2 3 -112.744398462405016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1942 % / 0.9646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2359
|
|||
|
|
|||
|
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 | | 0.879558 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.428140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032151 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5512 % / 2.2316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9105
|
|||
|
|
|||
|
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 | | -0.865929 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.409109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035140 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049886 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039317 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.7112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9917
|
|||
|
|
|||
|
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 | | -0.425680 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.871782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057095 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031482 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028317
|
|||
|
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= 0.508710
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254324 6.920510
|
|||
|
2 0.487949 13.277761
|
|||
|
3 0.508725 13.843122
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.744383044357903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1942 % / 0.9645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2360
|
|||
|
|
|||
|
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 | | 0.879552 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.428154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032152 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2199 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5506 % / 2.2295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9136
|
|||
|
|
|||
|
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 | | -0.865948 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.409122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035104 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049844 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039299 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.7111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9918
|
|||
|
|
|||
|
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 | | -0.425690 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.871782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057094 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031481 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028317
|
|||
|
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= 0.487949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254399 6.922551
|
|||
|
2 0.487963 13.278147
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.765145468542386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1940 % / 0.9633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2418
|
|||
|
|
|||
|
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 | | 0.879553 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.428166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032122 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023259 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023638 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5482 % / 2.2212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9253
|
|||
|
|
|||
|
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 | | -0.866006 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.409148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034966 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049684 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039192 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033283
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255113 6.941985
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255112 6.941947
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.997996551913872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.9499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3049
|
|||
|
|
|||
|
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 | | 0.879333 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.428723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.031771 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022968 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023377 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.547592
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3387614256 9.2181673065
|
|||
|
2 0.5180893847 14.0979293020
|
|||
|
3 0.5406632355 14.7121950289
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.914346991647889
|
|||
|
@@ 3 2 -112.735019032518039
|
|||
|
@@ 3 3 -112.712445181727801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6985
|
|||
|
|
|||
|
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 | | 0.891137 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.303800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059267 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054551 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092687 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052285 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053722 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0572
|
|||
|
|
|||
|
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 | | -0.419557 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.191903 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.310216 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.756319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067533 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116525 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072729 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7398
|
|||
|
|
|||
|
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 | | 0.723578 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.273971 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.489052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109190 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070706 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122269 |
|
|||
|
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080494 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9398
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068573
|
|||
|
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= 0.540663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.338785 9.218814
|
|||
|
2 0.518119 14.098732
|
|||
|
3 0.540685 14.712792
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.712423248696879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6987
|
|||
|
|
|||
|
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 | | 0.891122 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.303829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059255 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054552 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092685 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052284 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053715 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0582
|
|||
|
|
|||
|
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 | | -0.419650 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.191958 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.310279 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.756267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067513 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116494 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072696 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2572 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7415
|
|||
|
|
|||
|
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 | | 0.723590 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.273947 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.489184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109081 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070655 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122195 |
|
|||
|
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080462 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9398
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068536
|
|||
|
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= 0.518119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.338871 9.221138
|
|||
|
2 0.518210 14.101224
|
|||
|
|
|||
|
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.734897962192122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7024
|
|||
|
|
|||
|
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 | | 0.891129 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.303940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059177 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054489 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092576 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052215 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053608 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0631
|
|||
|
|
|||
|
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 | | -0.419824 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.192086 |
|
|||
|
| 3 1 | 1 5 | 125 | | -0.310537 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.756211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067385 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116277 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072536 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9558
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062070
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.338871
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339486 9.237893
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339486
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339485 9.237846
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.913623823960762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2824 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7264
|
|||
|
|
|||
|
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 | | 0.891146 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.304652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.058652 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054092 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091828 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053023 |
|
|||
|
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051837
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.516116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2543054126 6.9200022902
|
|||
|
2 0.4879427420 13.2775974242
|
|||
|
3 0.5087099548 13.8427020317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.998803004562944
|
|||
|
@@ 3 2 -112.765165675242656
|
|||
|
@@ 3 3 -112.744398462404575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1942 % / 0.9646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2359
|
|||
|
|
|||
|
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 | | 0.879558 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.428140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032151 |
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5512 % / 2.2316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9105
|
|||
|
|
|||
|
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 | | -0.865929 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.409109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042191 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039317 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049886 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.7112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9917
|
|||
|
|
|||
|
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 | | -0.425680 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.871782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031482 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057095 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028317
|
|||
|
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= 0.508710
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254324 6.920510
|
|||
|
2 0.487949 13.277761
|
|||
|
3 0.508725 13.843122
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.744383044357463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1942 % / 0.9645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2360
|
|||
|
|
|||
|
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 | | 0.879552 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.428154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032152 |
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2199 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5506 % / 2.2295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9136
|
|||
|
|
|||
|
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 | | -0.865948 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.409122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042157 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039299 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049844 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.7111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9918
|
|||
|
|
|||
|
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 | | -0.425690 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.871782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031481 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057094 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028317
|
|||
|
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= 0.487949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254399 6.922551
|
|||
|
2 0.487963 13.278147
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.765145468542400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1940 % / 0.9633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2418
|
|||
|
|
|||
|
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 | | 0.879553 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.428166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032122 |
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023259 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023638 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5482 % / 2.2212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9253
|
|||
|
|
|||
|
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 | | -0.866006 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.409148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042028 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039192 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049684 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033283
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255113 6.941985
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255112 6.941947
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.997996551913872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.9499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3049
|
|||
|
|
|||
|
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 | | 0.879333 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.428723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.031771 |
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022968 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023377 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.662629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4250484414 11.5661564477
|
|||
|
2 0.4294098218 11.6848356436
|
|||
|
3 0.6595275200 17.9466567445
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.828059975775204
|
|||
|
@@ 4 2 -112.823698595446118
|
|||
|
@@ 4 3 -112.593580897183699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0167
|
|||
|
|
|||
|
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 | | 0.612108 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.281678 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.612108 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.281678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2254
|
|||
|
|
|||
|
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 | | 0.605050 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.276535 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.605050 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.276535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191030
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1615
|
|||
|
|
|||
|
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 | | -0.289533 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.597139 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.289531 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.597135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062260 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062260 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074340 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074209 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060697 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060697 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190688
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060316
|
|||
|
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= 0.659528
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425053 11.566285
|
|||
|
2 0.429417 11.685034
|
|||
|
3 0.659532 17.946777
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.593576493734687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0167
|
|||
|
|
|||
|
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 | | 0.612108 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.281678 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.612108 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.281678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2254
|
|||
|
|
|||
|
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 | | 0.605050 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.276534 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.605050 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.276534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191030
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1620
|
|||
|
|
|||
|
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 | | -0.289528 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.597153 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.289527 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.597149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062251 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062250 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074334 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074191 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060681 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060681 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060306
|
|||
|
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= 0.429417
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425436 11.576691
|
|||
|
2 0.429975 11.700217
|
|||
|
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= 0.429975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425435 11.576670
|
|||
|
2 0.429974 11.700186
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.823134477309665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0616
|
|||
|
|
|||
|
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 | | 0.612486 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.282001 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.612486 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.282001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4320 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2667
|
|||
|
|
|||
|
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 | | 0.605651 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.277115 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.605651 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.277115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101913 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.064880 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.064880 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075150 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058542
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.425435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425441 11.576838
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.827667437800343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0616
|
|||
|
|
|||
|
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 | | 0.612486 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.282001 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.612486 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.282001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.659460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3984528018 10.8424522797
|
|||
|
2 0.4180409949 11.3754741272
|
|||
|
3 0.6570374148 17.8788975353
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.854655615398215
|
|||
|
@@ 4 2 -112.835067422331491
|
|||
|
@@ 4 3 -112.596071002378977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2012 % / 1.2224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3211
|
|||
|
|
|||
|
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 | | 0.619965 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.289913 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619965 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.289913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2327 % / 2.1501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4006
|
|||
|
|
|||
|
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 | | -0.623704 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.284533 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.623704 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.284533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197603
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4085 % / 2.1826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1315
|
|||
|
|
|||
|
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 | | -0.291396 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.624304 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.291403 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.624317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197392
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032193
|
|||
|
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= 0.657037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.398450 10.842386
|
|||
|
2 0.418040 11.375449
|
|||
|
3 0.657030 17.878688
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.596078696606895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2012 % / 1.2224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3211
|
|||
|
|
|||
|
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 | | 0.619963 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.289916 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619963 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.289916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2327 % / 2.1501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4006
|
|||
|
|
|||
|
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 | | -0.623704 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.284533 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.623704 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.284533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197603
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4085 % / 2.1826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1315
|
|||
|
|
|||
|
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 | | -0.291397 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.624304 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.291403 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.624316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197392
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032193
|
|||
|
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= 0.418040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.398661 10.848110
|
|||
|
2 0.418603 11.390756
|
|||
|
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= 0.418603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.398661 10.848122
|
|||
|
2 0.418603 11.390760
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.834505671171740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1989 % / 1.1953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4100
|
|||
|
|
|||
|
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 | | 0.619993 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.290204 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619993 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.290205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029568 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198601
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2293 % / 2.0898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4900
|
|||
|
|
|||
|
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 | | -0.623820 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.284950 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.623820 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.284950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.053638 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.036926 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.036926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030457
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.398661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.398680 10.848625
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.854428790457860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1987 % / 1.1937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4154
|
|||
|
|
|||
|
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 | | 0.619998 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.290218 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619998 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.290218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029536 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198603
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023600
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
Total MP2 energy: -113.2302030310
|
|||
|
Total CC2 energy: -113.2364269700
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4467882 | 12.15773 | 98058.684 | 96.64 |
|
|||
|
| ^1A1 | 2 | 0.4707593 | 12.81001 | 103319.729 | 95.70 |
|
|||
|
| ^1A1 | 3 | 0.5063720 | 13.77908 | 111135.807 | 96.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3758901 | 10.22849 | 82498.338 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.4076228 | 11.09198 | 89462.856 | 99.05 |
|
|||
|
| ^3A1 | 3 | 0.4426807 | 12.04595 | 97157.176 | 98.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 |
|
|||
|
| ^1B1 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 |
|
|||
|
| ^1B1 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 |
|
|||
|
| ^3B1 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 |
|
|||
|
| ^3B1 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 |
|
|||
|
| ^1B2 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 |
|
|||
|
| ^1B2 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 |
|
|||
|
| ^3B2 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 |
|
|||
|
| ^3B2 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4355883 | 11.85296 | 95600.576 | 96.55 |
|
|||
|
| ^1A2 | 2 | 0.4467884 | 12.15773 | 98058.727 | 95.98 |
|
|||
|
| ^1A2 | 3 | 0.6657661 | 18.11642 | 146118.770 | 95.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4076244 | 11.09202 | 89463.215 | 99.05 |
|
|||
|
| ^3A2 | 2 | 0.4348548 | 11.83300 | 95439.595 | 98.82 |
|
|||
|
| ^3A2 | 3 | 0.6628012 | 18.03574 | 145468.058 | 98.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.7896387261
|
|||
|
2 ^1A1 -112.7656676427
|
|||
|
3 ^1A1 -112.7300549707
|
|||
|
1 ^3A1 -112.8605368790
|
|||
|
2 ^3A1 -112.8288042022
|
|||
|
3 ^3A1 -112.7937462998
|
|||
|
1 ^1B1 -112.8908867394
|
|||
|
2 ^1B1 -112.7093016825
|
|||
|
3 ^1B1 -112.6911575319
|
|||
|
1 ^3B1 -112.9775545992
|
|||
|
2 ^3B1 -112.7485069378
|
|||
|
3 ^3B1 -112.7188513600
|
|||
|
1 ^1B2 -112.8908867394
|
|||
|
2 ^1B2 -112.7093016825
|
|||
|
3 ^1B2 -112.6911575319
|
|||
|
1 ^3B2 -112.9775545992
|
|||
|
2 ^3B2 -112.7485069378
|
|||
|
3 ^3B2 -112.7188513600
|
|||
|
1 ^1A2 -112.8008386923
|
|||
|
2 ^1A2 -112.7896385304
|
|||
|
3 ^1A2 -112.5706608621
|
|||
|
1 ^3A2 -112.8288025647
|
|||
|
2 ^3A2 -112.8015721729
|
|||
|
3 ^3A2 -112.5736257217
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
Total RSTAR energy: -113.2364269700
|
|||
|
Total CCSD energy: -113.2344566964
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4317426 | 11.74831 | 94756.541 | 94.42 |
|
|||
|
| ^1A1 | 2 | 0.4711667 | 12.82110 | 103409.130 | 93.88 |
|
|||
|
| ^1A1 | 3 | 0.5050824 | 13.74399 | 110852.765 | 94.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3641964 | 9.91029 | 79931.880 | 99.04 |
|
|||
|
| ^3A1 | 2 | 0.3975640 | 10.81827 | 87255.206 | 98.88 |
|
|||
|
| ^3A1 | 3 | 0.4434721 | 12.06749 | 97330.876 | 98.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 |
|
|||
|
| ^1B1 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 |
|
|||
|
| ^1B1 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 |
|
|||
|
| ^3B1 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 |
|
|||
|
| ^3B1 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 |
|
|||
|
| ^1B2 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 |
|
|||
|
| ^1B2 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 |
|
|||
|
| ^3B2 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 |
|
|||
|
| ^3B2 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4263967 | 11.60284 | 93583.255 | 95.45 |
|
|||
|
| ^1A2 | 2 | 0.4317429 | 11.74832 | 94756.616 | 93.23 |
|
|||
|
| ^1A2 | 3 | 0.6626286 | 18.03104 | 145430.157 | 93.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3975626 | 10.81823 | 87254.897 | 98.88 |
|
|||
|
| ^3A2 | 2 | 0.4202619 | 11.43591 | 92236.818 | 98.22 |
|
|||
|
| ^3A2 | 3 | 0.6594596 | 17.94481 | 144734.659 | 98.20 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8027141264
|
|||
|
2 ^1A1 -112.7632900254
|
|||
|
3 ^1A1 -112.7293743291
|
|||
|
1 ^3A1 -112.8702602513
|
|||
|
2 ^3A1 -112.8368927213
|
|||
|
3 ^3A1 -112.7909845926
|
|||
|
1 ^1B1 -112.8911963004
|
|||
|
2 ^1B1 -112.7080111556
|
|||
|
3 ^1B1 -112.6868645994
|
|||
|
1 ^3B1 -112.9774190290
|
|||
|
2 ^3B1 -112.7440958105
|
|||
|
3 ^3B1 -112.7183411450
|
|||
|
1 ^1B2 -112.8911963004
|
|||
|
2 ^1B2 -112.7080111556
|
|||
|
3 ^1B2 -112.6868645994
|
|||
|
1 ^3B2 -112.9774190290
|
|||
|
2 ^3B2 -112.7440958105
|
|||
|
3 ^3B2 -112.7183411450
|
|||
|
1 ^1A2 -112.8080600088
|
|||
|
2 ^1A2 -112.8027137831
|
|||
|
3 ^1A2 -112.5718281399
|
|||
|
1 ^3A2 -112.8368941297
|
|||
|
2 ^3A2 -112.8141948256
|
|||
|
3 ^3A2 -112.5749970624
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.7850474461
|
|||
|
Total RSTAR energy: -113.2344566964
|
|||
|
Total CC3 energy: -113.2531084172
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4299736 | 11.70018 | 94368.304 | 93.04 |
|
|||
|
| ^1A1 | 2 | 0.4626109 | 12.58828 | 101531.360 | 92.21 |
|
|||
|
| ^1A1 | 3 | 0.4980119 | 13.55159 | 109300.980 | 93.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3666790 | 9.97784 | 80476.742 | 98.82 |
|
|||
|
| ^3A1 | 2 | 0.3986779 | 10.84858 | 87499.676 | 98.61 |
|
|||
|
| ^3A1 | 3 | 0.4355816 | 11.85278 | 95599.105 | 98.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 |
|
|||
|
| ^1B1 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 |
|
|||
|
| ^1B1 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 |
|
|||
|
| ^3B1 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 |
|
|||
|
| ^3B1 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 |
|
|||
|
| ^1B2 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 |
|
|||
|
| ^1B2 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 |
|
|||
|
| ^3B2 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 |
|
|||
|
| ^3B2 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4254410 | 11.57684 | 93373.501 | 94.28 |
|
|||
|
| ^1A2 | 2 | 0.4299739 | 11.70019 | 94368.371 | 91.43 |
|
|||
|
| ^1A2 | 3 | 0.6595319 | 17.94678 | 144750.524 | 90.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3986796 | 10.84862 | 87500.063 | 98.61 |
|
|||
|
| ^3A2 | 2 | 0.4186027 | 11.39076 | 91872.683 | 97.68 |
|
|||
|
| ^3A2 | 3 | 0.6570297 | 17.87869 | 144201.354 | 97.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8231347837
|
|||
|
2 ^1A1 -112.7904974983
|
|||
|
3 ^1A1 -112.7550965045
|
|||
|
1 ^3A1 -112.8864293966
|
|||
|
2 ^3A1 -112.8544305550
|
|||
|
3 ^3A1 -112.8175268413
|
|||
|
1 ^1B1 -112.9136238240
|
|||
|
2 ^1B1 -112.7348979622
|
|||
|
3 ^1B1 -112.7124232487
|
|||
|
1 ^3B1 -112.9979965519
|
|||
|
2 ^3B1 -112.7651454685
|
|||
|
3 ^3B1 -112.7443830444
|
|||
|
1 ^1B2 -112.9136238240
|
|||
|
2 ^1B2 -112.7348979622
|
|||
|
3 ^1B2 -112.7124232487
|
|||
|
1 ^3B2 -112.9979965519
|
|||
|
2 ^3B2 -112.7651454685
|
|||
|
3 ^3B2 -112.7443830444
|
|||
|
1 ^1A2 -112.8276674378
|
|||
|
2 ^1A2 -112.8231344773
|
|||
|
3 ^1A2 -112.5935764937
|
|||
|
1 ^3A2 -112.8544287905
|
|||
|
2 ^3A2 -112.8345056712
|
|||
|
3 ^3A2 -112.5960786966
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 67335.248 17148.293
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:48:51 2020
|
|||
|
Host name : nazare050.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 18 hours 42 minutes 23 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 45 minutes 50 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 18:48:51 2020
|
|||
|
Host name : nazare050.cluster
|