4070 lines
164 KiB
Plaintext
4070 lines
164 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) : Sun Jan 26 08:40:51 2020
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Host name : nazare088.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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.MAX IT
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100
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*CCEXCI
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.NCCEXCI
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1 1 1 1
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1 1 1 1
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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 3.300
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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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|
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Symmetry Independent Centres
|
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----------------------------
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8 : 0.00000000 0.00000000 1.41454261 Isotope 1
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6 : 0.00000000 0.00000000 -1.88545739 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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@ Full point group is: C(oo,v)
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
|
|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
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.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8854573947
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
|
|||
|
|
|||
|
|
|||
|
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 : 1.746285 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.746285
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 20.908081 0.000000 1.000000 0.000000
|
|||
|
IC 20.908081 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 24171.47 MHz ( 0.806273 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673104 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.62 seconds
|
|||
|
Total CPU time used in HERMIT: 4.96 seconds
|
|||
|
Total wall time used in HERMIT: 1.25 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 1 1 1 1
|
|||
|
NCCEXCI for triplet: 1 1 1 1
|
|||
|
|
|||
|
*** 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
|
|||
|
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
|
|||
|
-0.293788
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.641560 -0.381540
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.641560 -0.381540
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:53 2020
|
|||
|
Host name : nazare088.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 -112.141295897 2.37D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.991209
|
|||
|
@ MULPOP C 1.15; O -1.15;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -111.821082604 3.52D+00 3.20D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.026516
|
|||
|
@ MULPOP C -0.74; O 0.74;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.417069186 6.04D-01 -5.96D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.012969
|
|||
|
@ MULPOP C 0.21; O -0.21;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.443023306 1.09D-01 -2.60D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008487
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.446527713 9.74D-02 -3.50D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008368
|
|||
|
@ MULPOP C 0.46; O -0.46;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.452097547 5.22D-02 -5.57D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008249
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.454298122 1.68D-02 -2.20D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007597
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.454531086 7.85D-03 -2.33D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007343
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.454532228 5.45D-03 -1.14D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007336
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.454536350 1.15D-03 -4.12D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007308
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.454536492 3.44D-04 -1.42D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007310
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 12 -112.454536508 3.82D-05 -1.61D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007311
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 13 -112.454536509 3.43D-06 -2.16D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007311
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 14 -112.454536509 3.99D-07 -2.16D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 14 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.454536508519 3.99D-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 -20.62455974 -11.53388580 -1.22996536 -0.81188981 -0.49304738
|
|||
|
0.13855742 0.18051769 0.29065568 0.48016498 0.53955767
|
|||
|
0.70879700 0.77825583 0.84303422 1.14513785 1.27887674
|
|||
|
1.57302040 1.67268766 1.86435765 1.91213750 1.93004846
|
|||
|
2.03563491 2.21705861 2.40243463 3.22053615 3.50643440
|
|||
|
|
|||
|
2 B1 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638
|
|||
|
0.94786984 1.44954863 1.72969191 1.81283289 1.96356425
|
|||
|
2.22640168 2.35697238 3.47632651 3.63519822 3.91412786
|
|||
|
4.15675281 4.48691677 4.99539473 5.63177059 6.07776311
|
|||
|
6.12277250
|
|||
|
|
|||
|
3 B2 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638
|
|||
|
0.94786984 1.44954863 1.72969191 1.81283289 1.96356425
|
|||
|
2.22640168 2.35697238 3.47632651 3.63519822 3.91412786
|
|||
|
4.15675281 4.48691677 4.99539473 5.63177059 6.07776311
|
|||
|
6.12277250
|
|||
|
|
|||
|
4 A2 0.53955767 1.27887674 1.67268766 1.91213750 3.50643440
|
|||
|
3.73927357 4.19076497 4.96061628 5.14084885 6.16798165
|
|||
|
7.30882305 9.38771995 9.40298663 11.56125652 12.17576937
|
|||
|
21.36732467
|
|||
|
|
|||
|
E(LUMO) : -0.02150692 au (symmetry 3)
|
|||
|
- E(HOMO) : -0.47733258 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.45582566 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 3.017 1.066
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.454536508519
|
|||
|
@ Nuclear repulsion: 14.545454545455
|
|||
|
@ Electronic energy: -126.999991053974
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000399286
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:54 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 26Jan20 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 1.0019 -0.0033 0.0036 0.0025 0.0023 0.0115
|
|||
|
2 C :s 0.0002 0.0048 0.2197 -0.9632 0.1674 -0.3580 -0.2211
|
|||
|
3 C :s 0.0005 0.0062 -0.0069 -0.0146 -0.0143 -0.2927 -1.3121
|
|||
|
4 C :s -0.0015 -0.0152 0.0022 -0.0323 0.0137 -0.0848 -0.1779
|
|||
|
5 C :s -0.0000 -0.0054 -0.0191 0.1087 0.1209 0.6456 6.0700
|
|||
|
6 C :pz 0.0001 0.0140 0.1179 0.0776 -0.7632 -0.4856 0.2905
|
|||
|
7 C :pz 0.0003 -0.0078 0.0061 -0.0069 0.0055 -0.1853 -0.1562
|
|||
|
8 C :pz -0.0017 -0.0081 -0.0325 0.0030 0.0058 0.8362 0.7854
|
|||
|
9 C :pz -0.0000 -0.0034 -0.0165 0.0021 0.0716 -1.1149 0.1689
|
|||
|
10 C :dxx -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226
|
|||
|
11 C :dyy -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226
|
|||
|
12 C :dzz 0.0001 -0.0015 0.0015 -0.0043 -0.0003 -0.0025 0.0205
|
|||
|
13 C :dxx 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749
|
|||
|
14 C :dyy 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749
|
|||
|
15 C :dzz -0.0006 0.0072 0.0059 0.0100 -0.0222 0.0129 -0.2928
|
|||
|
16 C :dxx 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170
|
|||
|
17 C :dyy 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170
|
|||
|
18 C :dzz -0.0002 0.0016 0.0025 -0.0071 -0.0163 -0.2737 -0.8750
|
|||
|
22 C :fxxz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755
|
|||
|
23 C :fyyz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755
|
|||
|
24 C :fzzz 0.0000 0.0006 0.0044 -0.0011 0.0014 -0.0996 -0.0711
|
|||
|
26 C :g500 -0.0001 -0.0006 0.0010 -0.0018 -0.0003 0.0064 0.0115
|
|||
|
27 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111
|
|||
|
29 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111
|
|||
|
31 O :s 1.0016 0.0000 -0.0068 -0.0001 0.0025 0.0082 -0.0076
|
|||
|
32 O :s 0.0053 0.0003 0.9072 0.2885 0.1669 0.2420 -0.1753
|
|||
|
33 O :s 0.0004 -0.0000 0.0053 0.0056 -0.0034 -0.0790 0.0821
|
|||
|
34 O :s -0.0033 -0.0003 -0.0099 -0.0011 -0.0027 -0.2163 0.2043
|
|||
|
35 O :s -0.0020 -0.0002 -0.0054 0.0400 0.1119 1.3979 -1.2732
|
|||
|
36 O :pz -0.0086 0.0001 -0.0282 0.2109 0.5522 -0.5609 0.1315
|
|||
|
37 O :pz 0.0056 -0.0013 0.0029 -0.0041 0.0017 -0.1043 0.1350
|
|||
|
38 O :pz 0.0017 0.0036 -0.0170 -0.0000 -0.0325 0.4334 -0.5472
|
|||
|
39 O :pz 0.0018 0.0002 0.0032 -0.0083 0.0313 -0.6718 0.4608
|
|||
|
46 O :dxx 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092
|
|||
|
47 O :dyy 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092
|
|||
|
48 O :dzz 0.0007 -0.0006 0.0049 -0.0076 -0.0223 -0.0707 0.0732
|
|||
|
52 O :fxxz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568
|
|||
|
53 O :fyyz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568
|
|||
|
54 O :fzzz 0.0001 -0.0003 0.0006 0.0013 0.0069 -0.0531 0.0657
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0008 -0.0100 0.0000 -0.0276 0.0583 0.0221 0.0244
|
|||
|
2 C :s -0.1940 -0.0352 0.0000 -0.2541 0.8197 0.2626 0.2264
|
|||
|
3 C :s -0.1971 -0.1674 0.0000 0.5678 -3.1970 -1.0749 -1.2196
|
|||
|
4 C :s -0.3943 0.9689 -0.0000 -0.2619 2.7065 1.6829 1.4341
|
|||
|
5 C :s 2.2381 -0.3729 -0.0000 1.0752 8.4195 -0.7097 0.0062
|
|||
|
6 C :pz -0.6303 -0.0123 0.0000 -0.0632 -0.0816 -0.8116 0.7686
|
|||
|
7 C :pz 0.7576 -0.5553 -0.0000 -0.7663 -0.2400 -1.1077 3.9005
|
|||
|
8 C :pz -3.4245 2.4728 -0.0000 3.7095 1.2167 4.7541 -16.1525
|
|||
|
9 C :pz 2.4731 -0.1176 -0.0000 1.0821 1.0945 -2.2105 -0.0462
|
|||
|
10 C :dxx -0.0119 -0.0152 -0.1998 0.0310 0.0131 0.1091 0.1088
|
|||
|
11 C :dyy -0.0119 -0.0152 0.1998 0.0310 0.0131 0.1091 0.1088
|
|||
|
12 C :dzz 0.0210 0.0578 -0.0000 -0.0612 0.1144 -0.1655 -0.2191
|
|||
|
13 C :dxx 0.0368 0.0676 1.0315 -0.0666 -0.4762 -0.6994 -0.7555
|
|||
|
14 C :dyy 0.0368 0.0676 -1.0315 -0.0666 -0.4762 -0.6994 -0.7555
|
|||
|
15 C :dzz -0.1534 -0.3150 0.0000 0.3704 -1.0063 0.7159 0.9962
|
|||
|
16 C :dxx -0.2764 -0.0679 -0.6512 0.3977 -2.0946 -0.0331 -0.2158
|
|||
|
17 C :dyy -0.2764 -0.0679 0.6512 0.3977 -2.0946 -0.0331 -0.2158
|
|||
|
18 C :dzz 0.0183 0.6665 -0.0000 0.5531 -1.3522 -1.5967 -1.9830
|
|||
|
19 C :fxxz 0.0199 -0.0071 -0.0004 -0.0156 -0.0060 -0.0324 0.0760
|
|||
|
20 C :fyyz 0.0199 -0.0071 0.0004 -0.0156 -0.0060 -0.0324 0.0760
|
|||
|
21 C :fzzz 0.0172 -0.0155 -0.0000 -0.0227 -0.0094 -0.0238 0.0709
|
|||
|
22 C :fxxz 0.3487 -0.2542 0.0002 -0.3502 -0.1197 -0.5252 1.6589
|
|||
|
23 C :fyyz 0.3487 -0.2542 -0.0002 -0.3502 -0.1197 -0.5252 1.6589
|
|||
|
24 C :fzzz 0.3763 -0.1732 0.0000 -0.3046 -0.0956 -0.5657 1.7122
|
|||
|
25 C :g500 -0.0060 -0.0086 -0.0962 0.0156 -0.0046 0.0473 0.0492
|
|||
|
26 C :g500 -0.0121 -0.0173 -0.0000 0.0313 -0.0091 0.0946 0.0985
|
|||
|
27 C :g500 0.0030 0.0134 -0.0955 -0.0154 0.0365 -0.0316 -0.0570
|
|||
|
28 C :g500 -0.0060 -0.0086 0.0962 0.0156 -0.0046 0.0473 0.0492
|
|||
|
29 C :g500 0.0030 0.0134 0.0955 -0.0154 0.0365 -0.0316 -0.0570
|
|||
|
30 C :g500 0.0115 0.0301 -0.0000 -0.0245 0.0443 -0.0815 -0.1038
|
|||
|
31 O :s -0.0237 0.0715 -0.0000 -0.0959 -0.0491 0.0484 0.0208
|
|||
|
32 O :s -0.0667 0.0421 -0.0000 -0.1212 -0.0508 0.1370 0.1155
|
|||
|
33 O :s 0.2691 -0.7557 0.0000 1.0805 0.5960 -0.5616 -0.1667
|
|||
|
34 O :s 0.4580 0.0271 -0.0000 1.5368 0.9515 -1.0529 -0.8934
|
|||
|
35 O :s -2.9575 1.9807 0.0000 -8.9142 -5.4092 6.4459 5.5446
|
|||
|
36 O :pz -0.3839 -0.3642 -0.0000 -0.3861 0.0334 -0.2990 -0.3042
|
|||
|
37 O :pz 0.0858 0.4782 0.0000 0.8419 0.0896 0.3294 0.5339
|
|||
|
38 O :pz -0.3630 -2.0742 -0.0000 -3.2687 -0.4105 -1.1832 -2.0116
|
|||
|
39 O :pz 0.5133 1.8277 0.0000 3.1858 0.8954 -1.0159 -1.7649
|
|||
|
40 O :dxx 0.0101 -0.0270 -0.0033 0.0374 0.0186 -0.0180 -0.0049
|
|||
|
41 O :dyy 0.0101 -0.0270 0.0033 0.0374 0.0186 -0.0180 -0.0049
|
|||
|
42 O :dzz 0.0065 -0.0260 0.0000 0.0386 0.0234 -0.0212 -0.0154
|
|||
|
43 O :dxx 0.0183 -0.0589 0.0085 0.0673 0.0428 -0.0368 -0.0147
|
|||
|
44 O :dyy 0.0183 -0.0589 -0.0085 0.0673 0.0428 -0.0368 -0.0147
|
|||
|
45 O :dzz 0.0229 -0.0476 0.0000 0.0914 0.0384 -0.0427 0.0131
|
|||
|
46 O :dxx 0.2963 -0.4790 -0.0205 1.0984 0.6122 -0.6194 -0.3268
|
|||
|
47 O :dyy 0.2963 -0.4790 0.0205 1.0984 0.6122 -0.6194 -0.3268
|
|||
|
48 O :dzz 0.2099 -0.6980 0.0000 0.9484 0.5456 -0.5119 -0.2831
|
|||
|
49 O :fxxz 0.0024 0.0162 0.0007 0.0152 0.0045 0.0019 0.0051
|
|||
|
50 O :fyyz 0.0024 0.0162 -0.0007 0.0152 0.0045 0.0019 0.0051
|
|||
|
51 O :fzzz 0.0008 0.0115 0.0000 0.0118 0.0009 0.0040 0.0035
|
|||
|
52 O :fxxz 0.0308 0.2310 -0.0016 0.3444 0.0377 0.1269 0.1830
|
|||
|
53 O :fyyz 0.0308 0.2310 0.0016 0.3444 0.0377 0.1269 0.1830
|
|||
|
54 O :fzzz 0.0460 0.2503 0.0000 0.3590 0.0537 0.1174 0.2164
|
|||
|
55 O :g500 0.0033 -0.0098 -0.0009 0.0118 0.0062 -0.0059 -0.0003
|
|||
|
56 O :g500 0.0065 -0.0195 0.0000 0.0237 0.0124 -0.0118 -0.0005
|
|||
|
57 O :g500 0.0062 -0.0148 -0.0010 0.0267 0.0151 -0.0140 -0.0085
|
|||
|
58 O :g500 0.0033 -0.0098 0.0009 0.0118 0.0062 -0.0059 -0.0003
|
|||
|
59 O :g500 0.0062 -0.0148 0.0010 0.0267 0.0151 -0.0140 -0.0085
|
|||
|
60 O :g500 0.0022 -0.0064 0.0000 0.0141 0.0083 -0.0081 -0.0091
|
|||
|
|
|||
|
Orbital 15
|
|||
|
13 C :dxx -0.0147
|
|||
|
14 C :dyy 0.0147
|
|||
|
16 C :dxx 0.1085
|
|||
|
17 C :dyy -0.1085
|
|||
|
19 C :fxxz 0.0127
|
|||
|
20 C :fyyz -0.0127
|
|||
|
22 C :fxxz -0.1042
|
|||
|
23 C :fyyz 0.1042
|
|||
|
40 O :dxx -0.0410
|
|||
|
41 O :dyy 0.0410
|
|||
|
43 O :dxx 0.1303
|
|||
|
44 O :dyy -0.1303
|
|||
|
46 O :dxx -0.5092
|
|||
|
47 O :dyy 0.5092
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273
|
|||
|
2 C :px -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245
|
|||
|
3 C :px 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055
|
|||
|
4 C :px -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063
|
|||
|
5 C :dxz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058
|
|||
|
6 C :dxz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108
|
|||
|
7 C :dxz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184
|
|||
|
8 C :fxxx -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
|
|||
|
9 C :fxyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
|
|||
|
10 C :fxzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019
|
|||
|
11 C :fxxx -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
|
|||
|
12 C :fxyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
|
|||
|
13 C :fxzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864
|
|||
|
14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
|
|||
|
15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
|
|||
|
16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104
|
|||
|
17 O :px -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858
|
|||
|
18 O :px -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255
|
|||
|
19 O :px 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277
|
|||
|
20 O :px -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292
|
|||
|
21 O :dxz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590
|
|||
|
22 O :dxz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497
|
|||
|
23 O :dxz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056
|
|||
|
24 O :fxxx -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
|
|||
|
25 O :fxyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
|
|||
|
26 O :fxzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019
|
|||
|
27 O :fxxx -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
|
|||
|
28 O :fxyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
|
|||
|
29 O :fxzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0021 0.0000 0.0762 1.0322
|
|||
|
2 C :px 0.1610 0.0000 0.0324 -2.5384
|
|||
|
3 C :px -0.7543 -0.0000 0.0570 11.7424
|
|||
|
4 C :px 0.0446 0.0000 0.4159 -1.3361
|
|||
|
5 C :dxz 0.9543 -0.0000 0.5243 -0.0282
|
|||
|
6 C :dxz -5.8042 0.0000 -3.2405 0.2049
|
|||
|
7 C :dxz 0.9793 -0.0000 0.8861 -0.0606
|
|||
|
8 C :fxxx 0.0054 -0.0228 0.0013 -0.0964
|
|||
|
9 C :fxyy 0.0054 0.0685 0.0013 -0.0964
|
|||
|
10 C :fxzz 0.0029 0.0000 -0.0302 -0.1005
|
|||
|
11 C :fxxx 0.0797 0.2153 -0.0900 -1.6956
|
|||
|
12 C :fxyy 0.0797 -0.6458 -0.0900 -1.6956
|
|||
|
13 C :fxzz 0.1160 0.0000 0.1739 -1.6775
|
|||
|
14 C :g500 0.4915 0.0001 0.2669 -0.0155
|
|||
|
15 C :g500 0.4915 -0.0003 0.2669 -0.0155
|
|||
|
16 C :g500 0.4949 -0.0000 0.2653 -0.0174
|
|||
|
17 O :px 0.2840 -0.0000 -0.5556 0.0528
|
|||
|
18 O :px 1.5510 0.0000 -3.4567 0.3776
|
|||
|
19 O :px -5.7602 0.0000 12.7217 -1.3608
|
|||
|
20 O :px 0.4692 0.0000 -1.7229 0.2199
|
|||
|
21 O :dxz -0.0332 -0.0000 -0.0014 -0.0066
|
|||
|
22 O :dxz 0.1063 0.0000 0.0384 0.0355
|
|||
|
23 O :dxz -0.4383 0.0000 0.2706 -0.0454
|
|||
|
24 O :fxxx 0.0237 -0.0007 -0.0545 0.0036
|
|||
|
25 O :fxyy 0.0237 0.0022 -0.0545 0.0036
|
|||
|
26 O :fxzz 0.0283 -0.0000 -0.0498 0.0050
|
|||
|
27 O :fxxx 0.6673 0.0053 -1.4485 0.1486
|
|||
|
28 O :fxyy 0.6673 -0.0159 -1.4485 0.1486
|
|||
|
29 O :fxzz 0.6310 -0.0000 -1.4860 0.1262
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273
|
|||
|
2 C :py -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245
|
|||
|
3 C :py 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055
|
|||
|
4 C :py -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063
|
|||
|
5 C :dyz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058
|
|||
|
6 C :dyz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108
|
|||
|
7 C :dyz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184
|
|||
|
8 C :fxxy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
|
|||
|
9 C :fyyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
|
|||
|
10 C :fyzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019
|
|||
|
11 C :fxxy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
|
|||
|
12 C :fyyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
|
|||
|
13 C :fyzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864
|
|||
|
14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
|
|||
|
15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
|
|||
|
16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104
|
|||
|
17 O :py -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858
|
|||
|
18 O :py -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255
|
|||
|
19 O :py 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277
|
|||
|
20 O :py -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292
|
|||
|
21 O :dyz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590
|
|||
|
22 O :dyz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497
|
|||
|
23 O :dyz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056
|
|||
|
24 O :fxxy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
|
|||
|
25 O :fyyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
|
|||
|
26 O :fyzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019
|
|||
|
27 O :fxxy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
|
|||
|
28 O :fyyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
|
|||
|
29 O :fyzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0021 -0.0000 0.0762 1.0322
|
|||
|
2 C :py 0.1610 0.0000 0.0324 -2.5384
|
|||
|
3 C :py -0.7543 -0.0000 0.0570 11.7424
|
|||
|
4 C :py 0.0446 0.0000 0.4159 -1.3361
|
|||
|
5 C :dyz 0.9543 0.0000 0.5243 -0.0282
|
|||
|
6 C :dyz -5.8042 -0.0000 -3.2405 0.2049
|
|||
|
7 C :dyz 0.9793 -0.0000 0.8861 -0.0606
|
|||
|
8 C :fxxy 0.0054 0.0685 0.0013 -0.0964
|
|||
|
9 C :fyyy 0.0054 -0.0228 0.0013 -0.0964
|
|||
|
10 C :fyzz 0.0029 0.0000 -0.0302 -0.1005
|
|||
|
11 C :fxxy 0.0797 -0.6458 -0.0900 -1.6956
|
|||
|
12 C :fyyy 0.0797 0.2153 -0.0900 -1.6956
|
|||
|
13 C :fyzz 0.1160 0.0000 0.1739 -1.6775
|
|||
|
14 C :g500 0.4915 -0.0003 0.2669 -0.0155
|
|||
|
15 C :g500 0.4915 0.0001 0.2669 -0.0155
|
|||
|
16 C :g500 0.4949 0.0000 0.2653 -0.0174
|
|||
|
17 O :py 0.2840 0.0000 -0.5556 0.0528
|
|||
|
18 O :py 1.5510 -0.0000 -3.4567 0.3776
|
|||
|
19 O :py -5.7602 -0.0000 12.7217 -1.3608
|
|||
|
20 O :py 0.4692 0.0000 -1.7229 0.2199
|
|||
|
21 O :dyz -0.0332 -0.0000 -0.0014 -0.0066
|
|||
|
22 O :dyz 0.1063 0.0000 0.0384 0.0355
|
|||
|
23 O :dyz -0.4383 0.0000 0.2706 -0.0454
|
|||
|
24 O :fxxy 0.0237 0.0022 -0.0545 0.0036
|
|||
|
25 O :fyyy 0.0237 -0.0007 -0.0545 0.0036
|
|||
|
26 O :fyzz 0.0283 0.0000 -0.0498 0.0050
|
|||
|
27 O :fxxy 0.6673 -0.0159 -1.4485 0.1486
|
|||
|
28 O :fyyy 0.6673 0.0053 -1.4485 0.1486
|
|||
|
29 O :fyzz 0.6310 -0.0000 -1.4860 0.1262
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.3996 -0.0120 -1.1494 0.1337 -0.7432 2.5737 0.2424
|
|||
|
2 C :dxy 2.0630 0.0294 6.9473 -0.8005 3.3536 -11.6835 -1.1114
|
|||
|
3 C :dxy -1.3024 -0.2169 -1.2383 0.2142 -0.3741 1.0268 0.2034
|
|||
|
4 C :fxyz -0.0008 -0.0254 -0.0092 -0.1036 -0.0062 -0.0006 0.0161
|
|||
|
5 C :fxyz 0.0005 0.2085 0.0972 1.0282 -0.2330 -0.0769 0.0955
|
|||
|
6 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200
|
|||
|
7 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200
|
|||
|
8 C :g500 -0.1911 0.0010 -0.5951 0.0657 -0.2551 1.2684 0.0629
|
|||
|
9 O :dxy -0.0066 0.0821 -0.0012 -0.0174 -0.0142 0.0059 0.0106
|
|||
|
10 O :dxy 0.0169 -0.2607 0.0111 0.0293 0.1548 -0.0662 0.9995
|
|||
|
11 O :dxy -0.0409 1.0183 0.0534 -0.4055 -0.0131 0.0216 -0.7596
|
|||
|
12 O :fxyz 0.0014 0.0003 0.0032 0.0087 0.0868 0.0289 -0.0076
|
|||
|
13 O :fxyz -0.0032 -0.0084 -0.0267 -0.0797 -0.9688 -0.3299 0.0716
|
|||
|
14 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332
|
|||
|
15 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332
|
|||
|
16 O :g500 -0.0021 0.0169 -0.0005 0.0005 -0.0012 0.0005 0.0360
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 -0.0091 -0.0170
|
|||
|
2 C :dxy 0.0000 0.0440 0.1426
|
|||
|
3 C :dxy -0.0000 0.0475 -0.0453
|
|||
|
4 C :fxyz 0.0000 0.0903 1.1856
|
|||
|
5 C :fxyz -0.0000 0.0418 -0.5891
|
|||
|
6 C :g500 -0.2887 -0.1129 -0.0056
|
|||
|
7 C :g500 0.2887 -0.1129 -0.0056
|
|||
|
8 C :g500 0.0000 0.6396 -0.0712
|
|||
|
9 O :dxy -0.0000 -0.0022 -0.0253
|
|||
|
10 O :dxy 0.0000 0.1102 0.0509
|
|||
|
11 O :dxy 0.0000 -0.1679 0.1235
|
|||
|
13 O :fxyz 0.0000 0.2766 -0.1162
|
|||
|
14 O :g500 -0.0003 -0.0030 -0.0106
|
|||
|
15 O :g500 0.0003 -0.0030 -0.0106
|
|||
|
16 O :g500 0.0000 0.0318 -0.0273
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 3.12 seconds
|
|||
|
Total wall time used in SIRIUS : 1.09 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:54 2020
|
|||
|
Host name : nazare088.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 : -112.9643397589174043
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -112.9592000796929341
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.0031489237611595
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.0419279716271888
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.1297047806767608
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.0227426086990477
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.1180955109683453
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.1334190454227411
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.1293765844608998
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.1292170291464316
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.1289421094483743
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.1290798327510316
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -113.1290472841743480
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -113.1290573550046332
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -113.1290597958334843
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -113.1290698935027592
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -113.1290708579576290
|
|||
|
Iter. 17: Coupled cluster CC2 energy : -113.1290708184779277
|
|||
|
Iter. 18: Coupled cluster CC2 energy : -113.1290711536447589
|
|||
|
Iter. 19: Coupled cluster CC2 energy : -113.1290711782242511
|
|||
|
Iter. 20: Coupled cluster CC2 energy : -113.1290714182502910
|
|||
|
Iter. 21: Coupled cluster CC2 energy : -113.1290714766726069
|
|||
|
Iter. 22: Coupled cluster CC2 energy : -113.1290715009061074
|
|||
|
Iter. 23: Coupled cluster CC2 energy : -113.1290714991025652
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.129071499103
|
|||
|
Final 2-norm of the CC vector function: 9.03510210D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
|
|||
|
Total MP2 energy: -112.9643397589
|
|||
|
|
|||
|
Total CC2 energy: -113.1290714991
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 1 roots.
|
|||
|
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 0.1821368200 4.9561949876
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.946934679110470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.9470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7821
|
|||
|
|
|||
|
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 | | 0.589563 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.589714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.178351 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.300466 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.178403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9216
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.097871
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
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 0.1409116083 3.8343999125
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.988159890822715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7631 % / 0.8992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1289
|
|||
|
|
|||
|
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 | | 0.674607 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.132974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196304
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038274
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2206848289 6.0051396679
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.908386670225838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6901
|
|||
|
|
|||
|
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 | | 0.910960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.074986 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.128309 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109002 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.095666 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.151827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187466
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069688
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1829706657 4.9788850839
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.946100833386623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9080 % / 2.3063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4873
|
|||
|
|
|||
|
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 | | -0.242612 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.925685 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052100 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068139 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040409 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.051017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2206848289 6.0051396679
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.908386670225838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6901
|
|||
|
|
|||
|
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 | | 0.910960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.074986 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.151827 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.095666 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109002 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.128309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187466
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069688
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1829706657 4.9788850839
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.946100833386637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9080 % / 2.3063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4873
|
|||
|
|
|||
|
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 | | -0.242612 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.925685 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.051017 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040409 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.068139 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1876147137 5.1052560584
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.941456785386947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.8298 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.1702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1964
|
|||
|
|
|||
|
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 | | -0.628184 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.628167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.165009 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.165013 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.165013 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.165008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082874
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1670997835 4.5470164115
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.961971715555151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5994 % / 3.9313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5904
|
|||
|
|
|||
|
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 | | 0.674457 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.674464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.073918 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.073913 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.080915 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.080924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042571
|
|||
|
|
|||
|
|
|||
|
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 : -113.1290714991025652
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.7988017604929070
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -112.9600923851560879
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -112.9920902124655697
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -112.9839861252582693
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -112.9756520360186585
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -112.9723966272806592
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -112.9709748488015748
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -112.9707806619419586
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -112.9707186858675811
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -112.9707691966742118
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -112.9707416446486405
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -112.9707442811694591
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -112.9707509151207461
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -112.9707526744308268
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -112.9707553426999738
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -112.9707564086263289
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -112.9707563841018754
|
|||
|
Iter. 18: Coupled cluster CCSD energy : -112.9707563499706424
|
|||
|
Iter. 19: Coupled cluster CCSD energy : -112.9707564076182962
|
|||
|
Iter. 20: Coupled cluster CCSD energy : -112.9707563802323023
|
|||
|
Iter. 21: Coupled cluster CCSD energy : -112.9707563786755742
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -112.970756378676
|
|||
|
Final 2-norm of the CC vector function: 6.81218337D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
|
|||
|
Total RSTAR energy: -113.1290714991
|
|||
|
|
|||
|
Total CCSD energy: -112.9707563787
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 1 roots.
|
|||
|
Vector nr. 1 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 0.0922364934 2.5098826591
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.878519885310652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9770
|
|||
|
|
|||
|
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 | | 0.657511 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.657488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.071585 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071584 |
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.149429 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.149426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189590
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063684
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 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 0.0504524073 1.3728798402
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.920303971343643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.3729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1705 % / 1.1349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5097
|
|||
|
|
|||
|
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 | | 0.680551 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.680438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.035273 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.038732 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.035268 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.038725 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.073210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197681
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030367
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 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 0.1349754491 3.6728688050
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.835780929552328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2150
|
|||
|
|
|||
|
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 | | 0.930008 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.198444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.070782 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.155901 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.091592 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059401
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 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 0.0982446319 2.6733724244
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.872511746804008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2891 % / 1.5647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2762
|
|||
|
|
|||
|
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 | | 0.948308 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.208504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.027618 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058905 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.043737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 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 0.1349754491 3.6728688050
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.835780929552328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2150
|
|||
|
|
|||
|
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 | | 0.930008 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.198444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.070782 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.091592 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.155901 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059401
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 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 0.0982446319 2.6733724244
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.872511746804008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2891 % / 1.5647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2762
|
|||
|
|
|||
|
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 | | 0.948308 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.208504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.043737 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058905 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.027618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 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 0.0892560534 2.4287807608
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.881500325323685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8013
|
|||
|
|
|||
|
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 | | -0.653342 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.653339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.073399 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.124698 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.124699 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.124699 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.124698 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.073399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067240
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 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 0.0727500248 1.9796288749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.898006353921161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.9796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4023 % / 2.4257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8618
|
|||
|
|
|||
|
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 | | 0.683495 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.683506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.042136 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045603 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045602 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057060 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057062 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.042136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033633
|
|||
|
|
|||
|
|
|||
|
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 : -112.9707563786755742
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0553076968829629
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0477241826634440
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0717345776221521
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0872501150066398
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0852747432056304
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0857953270059113
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0859046541760904
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0859193253475752
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0859145919876312
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0859215335002546
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.0859253191651561
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.0859311023956622
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.0859347306035403
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.0859361024944008
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -113.0859362834489019
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -113.0859362008193330
|
|||
|
Iter. 17: Coupled cluster CC3 energy : -113.0859362177648251
|
|||
|
Iter. 18: Coupled cluster CC3 energy : -113.0859362079474835
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.085936207947
|
|||
|
Final 2-norm of the CC vector function: 7.41437293D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
|
|||
|
Total RSTAR energy: -112.9707563787
|
|||
|
|
|||
|
Total CC3 energy: -113.0859362079
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 1 roots.
|
|||
|
Vector nr. 1 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= 0.092236
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1506157923 4.0984641912
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.935320415689972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.5271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.4729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1008
|
|||
|
|
|||
|
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 | | 0.625795 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.625792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.228881 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.115487 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.228876 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.115485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.085960
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148900 4.051769
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.148900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148953 4.053204
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.936983695025489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0201
|
|||
|
|
|||
|
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 | | 0.620912 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.620912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.239262 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.120243 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.239261 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.120243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088728
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 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= 0.050452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1119478885 3.0462570061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.973988319423285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2329 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.4727 % / 1.2944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0543
|
|||
|
|
|||
|
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 | | 0.672441 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.672393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.039773 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.039770 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.122864 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.040247 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.040248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038818
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.112256 3.054652
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.112256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.112261 3.054771
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.973675425630262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8908 % / 1.2887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7882
|
|||
|
|
|||
|
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 | | 0.670818 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.670785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.136390 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.043426 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.043426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040887
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 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= 0.134975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1716976202 4.6721299111
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.914238587749693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8918
|
|||
|
|
|||
|
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 | | 0.926024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077736 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.078499 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.145362 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.092025 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.082070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065363
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171188 4.658252
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171198 4.658548
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.914737724570472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1178 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8617
|
|||
|
|
|||
|
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 | | 0.924993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077829 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079916 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.148073 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.093611 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.082523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065976
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 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= 0.098245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1331494096 3.6231797428
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.952786798316197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6719 % / 2.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6372
|
|||
|
|
|||
|
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 | | -0.247179 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.931859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052074 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068828 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051201 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035591 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.051473 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196926
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034933
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132535 3.606454
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.132535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132543 3.606666
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.953393664449550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6855 % / 2.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5779
|
|||
|
|
|||
|
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 | | -0.249293 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.931124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052903 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.069844 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.052230 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035835 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.052139 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035293
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 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= 0.134975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1716976202 4.6721299111
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.914238587749708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8918
|
|||
|
|
|||
|
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 | | 0.926024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077736 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.092025 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.145362 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.078499 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.082070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065363
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171188 4.658252
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.171188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171198 4.658548
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.914737724570472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1178 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8617
|
|||
|
|
|||
|
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 | | 0.924993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077829 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.093611 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.148073 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.079916 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.082523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065976
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 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= 0.098245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1331494096 3.6231797428
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.952786798316197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6719 % / 2.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6372
|
|||
|
|
|||
|
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 | | -0.247179 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.931859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051201 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.068828 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035591 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037108 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052074 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.051473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196926
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034933
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132535 3.606454
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.132535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132543 3.606666
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.953393664449550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6855 % / 2.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5779
|
|||
|
|
|||
|
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 | | -0.249293 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.931124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.052230 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.069844 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035835 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037992 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052903 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.052139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035293
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 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= 0.089256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1484939850 4.0407268791
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.937442222932432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.2314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8417
|
|||
|
|
|||
|
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 | | -0.609193 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.609191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.198404 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.198405 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.198405 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.198404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.095433
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.148494
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147293 4.008052
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147326 4.008936
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.938610532882663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.3460 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.6540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7482
|
|||
|
|
|||
|
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 | | -0.601501 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.601499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.208918 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.208919 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.208919 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.208918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099306
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 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= 0.072750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1349922302 3.6733254427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.950943977697733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3404 % / 5.1458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1506
|
|||
|
|
|||
|
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 | | 0.673785 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.673793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.076716 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076714 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.098936 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.098937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046845
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134564 3.661674
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134559 3.661539
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.951377107847563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3376 % / 5.7914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9135
|
|||
|
|
|||
|
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 | | 0.671289 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.671297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.084387 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.084386 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.106483 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.106484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049514
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
Total MP2 energy: -112.9643397589
|
|||
|
Total CC2 energy: -113.1290714991
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1821368 | 4.95619 | 39974.411 | 76.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1409116 | 3.83440 | 30926.523 | 96.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2206848 | 6.00514 | 48434.721 | 87.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1829707 | 4.97889 | 40157.419 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2206848 | 6.00514 | 48434.721 | 87.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1829707 | 4.97889 | 40157.419 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1876147 | 5.10526 | 41176.670 | 82.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1670998 | 4.54702 | 36674.163 | 95.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9469346791
|
|||
|
1 ^3A1 -112.9881598908
|
|||
|
1 ^1B1 -112.9083866702
|
|||
|
1 ^3B1 -112.9461008334
|
|||
|
1 ^1B2 -112.9083866702
|
|||
|
1 ^3B2 -112.9461008334
|
|||
|
1 ^1A2 -112.9414567854
|
|||
|
1 ^3A2 -112.9619717156
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
Total RSTAR energy: -113.1290714991
|
|||
|
Total CCSD energy: -112.9707563787
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0922365 | 2.50988 | 20243.570 | 89.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0504524 | 1.37288 | 11073.023 | 97.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1349754 | 3.67287 | 29623.687 | 91.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.0982446 | 2.67337 | 21562.204 | 98.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1349754 | 3.67287 | 29623.687 | 91.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.0982446 | 2.67337 | 21562.204 | 98.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.0892561 | 2.42878 | 19589.439 | 88.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.0727500 | 1.97963 | 15966.785 | 97.17 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8785198853
|
|||
|
1 ^3A1 -112.9203039713
|
|||
|
1 ^1B1 -112.8357809296
|
|||
|
1 ^3B1 -112.8725117468
|
|||
|
1 ^1B2 -112.8357809296
|
|||
|
1 ^3B2 -112.8725117468
|
|||
|
1 ^1A2 -112.8815003253
|
|||
|
1 ^3A2 -112.8980063539
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4545365085
|
|||
|
Total RSTAR energy: -112.9707563787
|
|||
|
Total CC3 energy: -113.0859362079
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1489525 | 4.05320 | 32691.298 | 80.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1122608 | 3.05477 | 24638.394 | 95.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1711985 | 4.65855 | 37573.724 | 89.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1325425 | 3.60667 | 29089.726 | 96.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1711985 | 4.65855 | 37573.724 | 89.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1325425 | 3.60667 | 29089.726 | 96.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1473257 | 4.00894 | 32334.248 | 75.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1345591 | 3.66154 | 29532.309 | 93.87 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9369836950
|
|||
|
1 ^3A1 -112.9736754256
|
|||
|
1 ^1B1 -112.9147377246
|
|||
|
1 ^3B1 -112.9533936644
|
|||
|
1 ^1B2 -112.9147377246
|
|||
|
1 ^3B2 -112.9533936644
|
|||
|
1 ^1A2 -112.9386105329
|
|||
|
1 ^3A2 -112.9513771078
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 30221.560 7599.384
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 10:47:33 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 8 hours 23 minutes 50 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 6 minutes 42 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 10:47:33 2020
|
|||
|
Host name : nazare088.cluster
|