4046 lines
162 KiB
Plaintext
4046 lines
162 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
|
||
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 08:40:45 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
|
||
| 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 3.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.32881275 Isotope 1
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6 : 0.00000000 0.00000000 -1.77118725 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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@ * 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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Reflection in the yz-plane
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Reflection in the xz-plane
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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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* Character table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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* Direct product table
|
||
|
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| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
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||
|
||
Isotopic Masses
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---------------
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||
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C 12.000000
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O 15.994915
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||
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Total mass: 27.994915 amu
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||
Natural abundance: 98.663 %
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||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
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--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7711872495
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505
|
||
|
||
|
||
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 : 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.640449
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 18.450566 0.000000 1.000000 0.000000
|
||
IC 18.450566 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 27390.98 MHz ( 0.913665 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.483870967742 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 0.00337851 0.00858731 0.02864417
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.60 seconds
|
||
Total CPU time used in HERMIT: 4.94 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
|
||
-20.681689 -11.339496 -1.379495 -0.803170 -0.528561
|
||
-0.272488
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.649012 -0.374088
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.649012 -0.374088
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:46 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 -112.252831148 2.21D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.994816
|
||
@ MULPOP C 1.02; O -1.02;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.204107315 2.48D+00 4.87D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.024613
|
||
@ MULPOP C -0.34; O 0.34;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.498125465 2.58D-01 -2.94D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.009993
|
||
@ MULPOP C 0.34; O -0.34;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.505135416 1.05D-01 -7.01D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008668
|
||
@ MULPOP C 0.45; O -0.45;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.507295464 6.59D-02 -2.16D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008666
|
||
@ MULPOP C 0.45; O -0.45;
|
||
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.509342860 3.07D-02 -2.05D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008584
|
||
@ MULPOP C 0.45; O -0.45;
|
||
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.509966734 5.57D-03 -6.24D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008324
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.509978680 1.10D-03 -1.19D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.008308
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.509978869 3.76D-04 -1.90D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.008295
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.509978879 3.25D-05 -9.99D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.008292
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.509978879 1.29D-05 -1.48D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.008292
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -112.509978879 3.81D-06 -1.98D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.008292
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 13 -112.509978879 7.16D-07 -9.66D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 13 iterations !
|
||
@ Converged SCF energy, gradient: -112.509978879387 7.16D-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 -20.63848903 -11.52734932 -1.26175761 -0.80670892 -0.51982242
|
||
0.16151397 0.18413552 0.31690450 0.47234220 0.54302105
|
||
0.70805838 0.77960335 0.85193364 1.17850083 1.27472362
|
||
1.56537582 1.67833108 1.86183673 1.94378217 1.96827176
|
||
2.05444180 2.29034654 2.43839206 3.33587804 3.52042849
|
||
|
||
2 B1 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255
|
||
0.95352835 1.47560578 1.75375495 1.82180442 1.96813228
|
||
2.23374579 2.43340410 3.45853141 3.72886419 3.89584397
|
||
4.16055894 4.56239481 5.01026260 5.84994015 6.09173020
|
||
6.13815167
|
||
|
||
3 B2 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255
|
||
0.95352835 1.47560578 1.75375495 1.82180442 1.96813228
|
||
2.23374579 2.43340410 3.45853141 3.72886419 3.89584397
|
||
4.16055894 4.56239481 5.01026260 5.84994015 6.09173020
|
||
6.13815167
|
||
|
||
4 A2 0.54302105 1.27472362 1.67833108 1.94378217 3.52042849
|
||
3.75551027 4.18991824 4.97421107 5.22283036 6.19057965
|
||
7.32046301 9.36362953 9.44523915 11.59118500 12.15880587
|
||
21.38512078
|
||
|
||
E(LUMO) : -0.00870156 au (symmetry 2)
|
||
- E(HOMO) : -0.48936169 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.48066012 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.942 1.052
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.509978879387
|
||
@ Nuclear repulsion: 15.483870967742
|
||
@ Electronic energy: -127.993849847129
|
||
|
||
@ Final gradient norm: 0.000000715747
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:47 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 1.0020 -0.0039 -0.0033 0.0022 0.0042 0.0105
|
||
2 C :s 0.0002 0.0050 0.2535 0.9318 0.2423 -0.3699 -0.1805
|
||
3 C :s 0.0008 0.0060 -0.0029 0.0174 -0.0212 -0.4589 -1.2897
|
||
4 C :s -0.0022 -0.0147 -0.0101 0.0216 0.0388 -0.1651 -0.0759
|
||
5 C :s -0.0001 -0.0054 -0.0303 -0.1116 0.1418 1.1988 6.1423
|
||
6 C :pz 0.0002 0.0162 0.1387 -0.0692 -0.7173 -0.3582 0.3083
|
||
7 C :pz 0.0002 -0.0090 0.0058 0.0066 0.0032 -0.2481 -0.1155
|
||
8 C :pz -0.0018 -0.0091 -0.0400 -0.0077 0.0323 1.0978 0.6426
|
||
9 C :pz -0.0001 -0.0038 -0.0225 -0.0058 0.0869 -1.4720 0.5713
|
||
10 C :dxx -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213
|
||
11 C :dyy -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213
|
||
12 C :dzz 0.0002 -0.0015 0.0022 0.0043 -0.0008 -0.0012 0.0222
|
||
13 C :dxx 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608
|
||
14 C :dyy 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608
|
||
15 C :dzz -0.0009 0.0074 0.0061 -0.0102 -0.0230 -0.0122 -0.3074
|
||
16 C :dxx 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991
|
||
17 C :dyy 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991
|
||
18 C :dzz -0.0003 0.0016 0.0034 0.0063 -0.0149 -0.4499 -0.7842
|
||
22 C :fxxz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560
|
||
23 C :fyyz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560
|
||
24 C :fzzz -0.0000 0.0007 0.0046 0.0009 -0.0001 -0.1386 -0.0410
|
||
26 C :g500 -0.0001 -0.0005 0.0008 0.0015 0.0003 0.0094 0.0100
|
||
27 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111
|
||
29 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111
|
||
31 O :s 1.0016 0.0000 -0.0072 -0.0001 0.0022 0.0134 -0.0129
|
||
32 O :s 0.0055 0.0004 0.8899 -0.3284 0.1501 0.2615 -0.2335
|
||
33 O :s 0.0003 -0.0000 0.0052 -0.0062 -0.0003 -0.1342 0.1493
|
||
34 O :s -0.0032 -0.0005 -0.0092 -0.0001 -0.0008 -0.2566 0.2779
|
||
35 O :s -0.0020 -0.0005 -0.0171 -0.0465 0.0822 1.9654 -2.0403
|
||
36 O :pz -0.0092 -0.0001 -0.0506 -0.2816 0.6061 -0.4351 0.1443
|
||
37 O :pz 0.0062 -0.0012 0.0033 0.0051 0.0003 -0.0756 0.1287
|
||
38 O :pz 0.0009 0.0043 -0.0191 -0.0010 -0.0273 0.3253 -0.5222
|
||
39 O :pz 0.0019 0.0003 0.0065 0.0123 0.0285 -0.7419 0.6372
|
||
43 O :dxx 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104
|
||
44 O :dyy 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104
|
||
45 O :dzz 0.0006 0.0002 -0.0003 0.0026 -0.0043 -0.0147 0.0144
|
||
46 O :dxx 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784
|
||
47 O :dyy 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784
|
||
48 O :dzz 0.0009 -0.0007 0.0077 0.0090 -0.0208 -0.0999 0.1050
|
||
52 O :fxxz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560
|
||
53 O :fyyz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560
|
||
54 O :fzzz 0.0002 -0.0004 0.0005 -0.0012 0.0062 -0.0442 0.0688
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.0019 0.0122 -0.0000 0.0167 0.0587 0.0260 0.0347
|
||
2 C :s -0.2618 0.0468 -0.0000 0.1664 0.8373 0.2550 0.2503
|
||
3 C :s -0.1617 0.2907 0.0000 -0.2853 -3.2778 -1.0487 -1.1346
|
||
4 C :s -0.3454 -1.4578 -0.0000 -0.2504 2.8827 1.4109 0.8180
|
||
5 C :s 2.0074 0.1636 -0.0000 -2.1446 8.2582 -0.4765 -0.2565
|
||
6 C :pz -0.7437 0.0303 -0.0000 0.0390 -0.0554 -0.8749 0.7030
|
||
7 C :pz 0.7044 0.6466 0.0000 0.8276 -0.1164 -1.1259 4.2629
|
||
8 C :pz -3.1577 -3.1180 0.0000 -4.0174 0.7247 4.6972 -17.9001
|
||
9 C :pz 2.3048 -0.0107 0.0000 -1.4288 1.0038 -2.1245 -0.2494
|
||
10 C :dxx -0.0147 0.0054 0.2001 -0.0263 0.0126 0.1050 0.1049
|
||
11 C :dyy -0.0147 0.0054 -0.2001 -0.0263 0.0126 0.1050 0.1049
|
||
12 C :dzz 0.0239 -0.0447 0.0000 0.0474 0.1191 -0.1643 -0.2352
|
||
13 C :dxx 0.0495 -0.0007 -1.0330 0.0891 -0.4834 -0.6846 -0.7483
|
||
14 C :dyy 0.0495 -0.0007 1.0330 0.0891 -0.4834 -0.6846 -0.7483
|
||
15 C :dzz -0.1543 0.2524 0.0000 -0.2541 -1.0387 0.7128 1.0964
|
||
16 C :dxx -0.2557 0.0752 0.6504 -0.2330 -2.1178 -0.0684 -0.2287
|
||
17 C :dyy -0.2557 0.0752 -0.6504 -0.2330 -2.1178 -0.0684 -0.2287
|
||
18 C :dzz 0.0908 -0.7844 0.0000 -0.5462 -1.3869 -1.6421 -2.3067
|
||
19 C :fxxz 0.0182 0.0099 0.0003 0.0174 -0.0045 -0.0320 0.0822
|
||
20 C :fyyz 0.0182 0.0099 -0.0003 0.0174 -0.0045 -0.0320 0.0822
|
||
21 C :fzzz 0.0166 0.0165 0.0000 0.0180 -0.0065 -0.0227 0.0812
|
||
22 C :fxxz 0.3222 0.3014 0.0010 0.3607 -0.0685 -0.5276 1.8108
|
||
23 C :fyyz 0.3222 0.3014 -0.0010 0.3607 -0.0685 -0.5276 1.8108
|
||
24 C :fzzz 0.3551 0.1903 -0.0000 0.3060 -0.0396 -0.5777 1.8462
|
||
25 C :g500 -0.0069 0.0046 0.0963 -0.0133 -0.0051 0.0461 0.0492
|
||
26 C :g500 -0.0138 0.0091 -0.0000 -0.0267 -0.0103 0.0922 0.0984
|
||
27 C :g500 0.0032 -0.0109 0.0959 0.0126 0.0375 -0.0317 -0.0630
|
||
28 C :g500 -0.0069 0.0046 -0.0963 -0.0133 -0.0051 0.0461 0.0492
|
||
29 C :g500 0.0032 -0.0109 -0.0959 0.0126 0.0375 -0.0317 -0.0630
|
||
30 C :g500 0.0135 -0.0270 0.0000 0.0147 0.0477 -0.0819 -0.1117
|
||
31 O :s -0.0248 -0.0599 0.0000 0.1139 -0.0375 0.0382 0.0092
|
||
32 O :s 0.0070 -0.0314 0.0000 0.1543 -0.0350 0.1244 0.0407
|
||
33 O :s 0.2884 0.5890 0.0000 -1.3075 0.5060 -0.4914 -0.1699
|
||
34 O :s 0.4317 -0.0067 0.0000 -1.7840 0.7355 -0.8572 -0.9990
|
||
35 O :s -2.9807 -0.7691 -0.0000 11.0712 -4.6031 6.0732 7.1076
|
||
36 O :pz -0.4651 0.3553 0.0000 0.2886 0.1129 -0.3535 -0.3266
|
||
37 O :pz 0.0143 -0.4041 -0.0000 -0.6779 -0.0689 0.4500 0.6074
|
||
38 O :pz -0.0694 1.8160 0.0000 2.6855 0.2532 -1.6994 -2.2162
|
||
39 O :pz 0.3399 -2.1916 0.0000 -3.4248 0.4395 -0.7571 -2.2443
|
||
40 O :dxx 0.0110 0.0215 0.0036 -0.0446 0.0148 -0.0149 -0.0041
|
||
41 O :dyy 0.0110 0.0215 -0.0036 -0.0446 0.0148 -0.0149 -0.0041
|
||
42 O :dzz 0.0071 0.0227 0.0000 -0.0468 0.0166 -0.0150 -0.0056
|
||
43 O :dxx 0.0208 0.0509 -0.0085 -0.0832 0.0344 -0.0298 -0.0059
|
||
44 O :dyy 0.0208 0.0509 0.0085 -0.0832 0.0344 -0.0298 -0.0059
|
||
45 O :dzz 0.0211 0.0208 0.0000 -0.1078 0.0462 -0.0529 -0.0330
|
||
46 O :dxx 0.3046 0.3556 0.0214 -1.3116 0.5041 -0.5283 -0.3492
|
||
47 O :dyy 0.3046 0.3556 -0.0214 -1.3116 0.5041 -0.5283 -0.3492
|
||
48 O :dzz 0.2054 0.6613 0.0000 -1.1089 0.4350 -0.4231 -0.2850
|
||
49 O :fxxz 0.0012 -0.0166 -0.0008 -0.0141 0.0009 0.0046 0.0061
|
||
50 O :fyyz 0.0012 -0.0166 0.0008 -0.0141 0.0009 0.0046 0.0061
|
||
51 O :fzzz 0.0001 -0.0108 -0.0000 -0.0100 -0.0020 0.0063 0.0061
|
||
52 O :fxxz 0.0027 -0.2086 0.0013 -0.2831 -0.0271 0.1745 0.2091
|
||
53 O :fyyz 0.0027 -0.2086 -0.0013 -0.2831 -0.0271 0.1745 0.2091
|
||
54 O :fzzz 0.0160 -0.2415 -0.0000 -0.3061 -0.0118 0.1658 0.2229
|
||
55 O :g500 0.0036 0.0076 0.0009 -0.0143 0.0055 -0.0054 -0.0006
|
||
56 O :g500 0.0072 0.0152 -0.0000 -0.0286 0.0111 -0.0109 -0.0011
|
||
57 O :g500 0.0061 0.0107 0.0013 -0.0329 0.0112 -0.0108 -0.0096
|
||
58 O :g500 0.0036 0.0076 -0.0009 -0.0143 0.0055 -0.0054 -0.0006
|
||
59 O :g500 0.0061 0.0107 -0.0013 -0.0329 0.0112 -0.0108 -0.0096
|
||
60 O :g500 0.0025 0.0062 0.0000 -0.0168 0.0050 -0.0048 -0.0031
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0191
|
||
11 C :dyy -0.0191
|
||
13 C :dxx -0.0924
|
||
14 C :dyy 0.0924
|
||
16 C :dxx 0.1398
|
||
17 C :dyy -0.1398
|
||
19 C :fxxz 0.0123
|
||
20 C :fyyz -0.0123
|
||
22 C :fxxz -0.1046
|
||
23 C :fyyz 0.1046
|
||
40 O :dxx -0.0405
|
||
41 O :dyy 0.0405
|
||
43 O :dxx 0.1275
|
||
44 O :dyy -0.1275
|
||
46 O :dxx -0.5075
|
||
47 O :dyy 0.5075
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778
|
||
2 C :px -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977
|
||
3 C :px 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233
|
||
4 C :px -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395
|
||
5 C :dxz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495
|
||
6 C :dxz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081
|
||
7 C :dxz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591
|
||
8 C :fxxx -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
|
||
9 C :fxyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
|
||
10 C :fxzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012
|
||
11 C :fxxx -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
|
||
12 C :fxyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
|
||
13 C :fxzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341
|
||
14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
|
||
15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
|
||
16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371
|
||
17 O :px -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860
|
||
18 O :px -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230
|
||
19 O :px 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904
|
||
20 O :px -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668
|
||
21 O :dxz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558
|
||
22 O :dxz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310
|
||
23 O :dxz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382
|
||
24 O :fxxx -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
|
||
25 O :fxyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
|
||
26 O :fxzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022
|
||
27 O :fxxx -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
|
||
28 O :fxyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
|
||
29 O :fxzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0200 0.0000 -0.0724 1.0310
|
||
2 C :px 0.1894 -0.0000 -0.0407 -2.5388
|
||
3 C :px -0.9089 -0.0000 -0.0324 11.7412
|
||
4 C :px 0.0295 -0.0000 -0.4532 -1.3389
|
||
5 C :dxz 0.9038 0.0000 -0.5484 -0.0212
|
||
6 C :dxz -5.4901 -0.0000 3.4085 0.1723
|
||
7 C :dxz 0.8859 0.0000 -0.9294 -0.0497
|
||
8 C :fxxx 0.0075 -0.0228 -0.0020 -0.0961
|
||
9 C :fxyy 0.0075 0.0685 -0.0020 -0.0961
|
||
10 C :fxzz 0.0024 -0.0000 0.0362 -0.1013
|
||
11 C :fxxx 0.0930 0.2151 0.0970 -1.7000
|
||
12 C :fxyy 0.0930 -0.6453 0.0970 -1.7000
|
||
13 C :fxzz 0.1568 0.0000 -0.2220 -1.6594
|
||
14 C :g500 0.4661 0.0003 -0.2787 -0.0121
|
||
15 C :g500 0.4661 -0.0008 -0.2787 -0.0121
|
||
16 C :g500 0.4658 -0.0000 -0.2822 -0.0147
|
||
17 O :px 0.3310 -0.0000 0.5424 0.0712
|
||
18 O :px 1.7733 -0.0000 3.3282 0.4646
|
||
19 O :px -6.5708 0.0000 -12.2538 -1.6793
|
||
20 O :px 0.6009 -0.0000 1.7202 0.2450
|
||
21 O :dxz -0.0356 0.0000 0.0072 -0.0059
|
||
22 O :dxz 0.1116 -0.0000 -0.0550 0.0384
|
||
23 O :dxz -0.5253 -0.0000 -0.2259 -0.0546
|
||
24 O :fxxx 0.0271 -0.0009 0.0535 0.0051
|
||
25 O :fxyy 0.0271 0.0026 0.0535 0.0051
|
||
26 O :fxzz 0.0316 0.0000 0.0453 0.0051
|
||
27 O :fxxx 0.7581 0.0067 1.3938 0.1817
|
||
28 O :fxyy 0.7581 -0.0200 1.3938 0.1817
|
||
29 O :fxzz 0.7280 0.0000 1.4523 0.1736
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778
|
||
2 C :py -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977
|
||
3 C :py 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233
|
||
4 C :py -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395
|
||
5 C :dyz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495
|
||
6 C :dyz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081
|
||
7 C :dyz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591
|
||
8 C :fxxy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
|
||
9 C :fyyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
|
||
10 C :fyzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012
|
||
11 C :fxxy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
|
||
12 C :fyyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
|
||
13 C :fyzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341
|
||
14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
|
||
15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
|
||
16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371
|
||
17 O :py -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860
|
||
18 O :py -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230
|
||
19 O :py 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904
|
||
20 O :py -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668
|
||
21 O :dyz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558
|
||
22 O :dyz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310
|
||
23 O :dyz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382
|
||
24 O :fxxy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
|
||
25 O :fyyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
|
||
26 O :fyzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022
|
||
27 O :fxxy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
|
||
28 O :fyyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
|
||
29 O :fyzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0200 0.0000 -0.0724 1.0310
|
||
2 C :py 0.1894 -0.0000 -0.0407 -2.5388
|
||
3 C :py -0.9089 0.0000 -0.0324 11.7412
|
||
4 C :py 0.0295 -0.0000 -0.4532 -1.3389
|
||
5 C :dyz 0.9038 -0.0000 -0.5484 -0.0212
|
||
6 C :dyz -5.4901 0.0000 3.4085 0.1723
|
||
7 C :dyz 0.8859 0.0000 -0.9294 -0.0497
|
||
8 C :fxxy 0.0075 0.0685 -0.0020 -0.0961
|
||
9 C :fyyy 0.0075 -0.0228 -0.0020 -0.0961
|
||
10 C :fyzz 0.0024 -0.0000 0.0362 -0.1013
|
||
11 C :fxxy 0.0930 -0.6453 0.0970 -1.7000
|
||
12 C :fyyy 0.0930 0.2151 0.0970 -1.7000
|
||
13 C :fyzz 0.1568 -0.0000 -0.2220 -1.6594
|
||
14 C :g500 0.4661 -0.0008 -0.2787 -0.0121
|
||
15 C :g500 0.4661 0.0003 -0.2787 -0.0121
|
||
16 C :g500 0.4658 -0.0000 -0.2822 -0.0147
|
||
17 O :py 0.3310 0.0000 0.5424 0.0712
|
||
18 O :py 1.7733 -0.0000 3.3282 0.4646
|
||
19 O :py -6.5708 -0.0000 -12.2538 -1.6793
|
||
20 O :py 0.6009 -0.0000 1.7202 0.2450
|
||
21 O :dyz -0.0356 0.0000 0.0072 -0.0059
|
||
22 O :dyz 0.1116 -0.0000 -0.0550 0.0384
|
||
23 O :dyz -0.5253 0.0000 -0.2259 -0.0546
|
||
24 O :fxxy 0.0271 0.0026 0.0535 0.0051
|
||
25 O :fyyy 0.0271 -0.0009 0.0535 0.0051
|
||
26 O :fyzz 0.0316 0.0000 0.0453 0.0051
|
||
27 O :fxxy 0.7581 -0.0200 1.3938 0.1817
|
||
28 O :fyyy 0.7581 0.0067 1.3938 0.1817
|
||
29 O :fyzz 0.7280 0.0000 1.4523 0.1736
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4002 -0.0381 -1.1495 0.1370 0.8138 2.5513 0.2697
|
||
2 C :dxy 2.0659 0.1849 6.9477 -0.8171 -3.6235 -11.6010 -1.2308
|
||
3 C :dxy -1.3007 -0.2796 -1.2337 0.2388 0.3930 1.0129 0.2332
|
||
4 C :fxyz -0.0005 -0.0245 -0.0073 -0.1032 -0.0084 0.0059 0.0139
|
||
5 C :fxyz -0.0019 0.2091 0.0869 1.0376 0.2749 -0.1105 0.1173
|
||
6 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310
|
||
7 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310
|
||
8 C :g500 -0.1917 -0.0145 -0.5948 0.0666 0.2753 1.2744 0.0868
|
||
9 O :dxy -0.0071 0.0809 -0.0038 -0.0179 0.0164 0.0054 0.0133
|
||
10 O :dxy 0.0170 -0.2549 0.0224 0.0325 -0.1985 -0.0588 0.9884
|
||
11 O :dxy -0.0429 1.0149 0.0251 -0.4605 0.0180 0.0347 -0.7781
|
||
12 O :fxyz 0.0015 -0.0003 0.0034 0.0070 -0.0826 0.0325 -0.0105
|
||
13 O :fxyz -0.0027 -0.0058 -0.0298 -0.0757 0.9411 -0.3815 0.1139
|
||
14 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346
|
||
15 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346
|
||
16 O :g500 -0.0026 0.0160 -0.0019 -0.0004 0.0015 0.0033 0.0376
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.0573 -0.0076
|
||
2 C :dxy 0.0000 0.2587 0.1080
|
||
3 C :dxy -0.0000 0.0433 -0.0523
|
||
4 C :fxyz -0.0000 0.1227 1.1864
|
||
5 C :fxyz 0.0000 0.0689 -0.6106
|
||
6 C :g500 -0.2887 -0.1341 0.0018
|
||
7 C :g500 0.2887 -0.1341 0.0018
|
||
8 C :g500 -0.0000 0.6169 -0.0942
|
||
9 O :dxy -0.0000 -0.0091 -0.0295
|
||
10 O :dxy -0.0000 0.1038 0.0719
|
||
11 O :dxy 0.0000 -0.1866 0.1487
|
||
13 O :fxyz 0.0000 0.3590 -0.1349
|
||
14 O :g500 -0.0006 -0.0073 -0.0134
|
||
15 O :g500 0.0006 -0.0073 -0.0134
|
||
16 O :g500 0.0000 0.0416 -0.0265
|
||
|
||
Total CPU time used in SIRIUS : 3.04 seconds
|
||
Total wall time used in SIRIUS : 1.08 seconds
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:47 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 : -113.0364716675288577
|
||
Iter. 1: Coupled cluster CC2 energy : -113.0285236497497294
|
||
Iter. 2: Coupled cluster CC2 energy : -113.0695191288220798
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1288146663373482
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1395851015318783
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1294448612813284
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1355179091720089
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1347983114402780
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1355049752060609
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1354496067072404
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1353572362815356
|
||
Iter. 11: Coupled cluster CC2 energy : -113.1353457024495412
|
||
Iter. 12: Coupled cluster CC2 energy : -113.1352708146873738
|
||
Iter. 13: Coupled cluster CC2 energy : -113.1352637827269803
|
||
Iter. 14: Coupled cluster CC2 energy : -113.1352604980044561
|
||
Iter. 15: Coupled cluster CC2 energy : -113.1352593992502023
|
||
Iter. 16: Coupled cluster CC2 energy : -113.1352592250648854
|
||
Iter. 17: Coupled cluster CC2 energy : -113.1352591719926437
|
||
Iter. 18: Coupled cluster CC2 energy : -113.1352592366525442
|
||
Iter. 19: Coupled cluster CC2 energy : -113.1352592200286722
|
||
Iter. 20: Coupled cluster CC2 energy : -113.1352592298090798
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.135259229809
|
||
Final 2-norm of the CC vector function: 1.06885746D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
|
||
Total MP2 energy: -113.0364716675
|
||
|
||
Total CC2 energy: -113.1352592298
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1967925268 5.3549970575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.938466702968469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3133 %
|
||
|
||
Double Excitation Contribution : 10.6867 %
|
||
|
||
||T1||/||T2|| : 2.8909
|
||
|
||
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 | | 0.652438 |
|
||
| 3 3 | 1 1 | 307 | | -0.652814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.157035 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.079596 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.157128 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.079626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.189011
|
||
|
||
Printed all double excitations greater than 0.065381
|
||
|
||
--------------------------
|
||
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.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1393915715 3.7930376072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.995867658328891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2225 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9550 % / 0.8225 %
|
||
|
||
||T1||/||T2|| : 5.9164
|
||
|
||
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 | | 0.678212 |
|
||
| 3 3 | 1 1 | 307 | | 0.678262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.110257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197203
|
||
|
||
|
||
Printed all double excitations greater than 0.033331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2110176582 5.7420825737
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.924241571561652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5874 %
|
||
|
||
Double Excitation Contribution : 9.4126 %
|
||
|
||
||T1||/||T2|| : 3.1023
|
||
|
||
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 | | 0.928746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061712 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.115179 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088851 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.078783 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.136381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.190355
|
||
|
||
Printed all double excitations greater than 0.061360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1713283719 4.6620821528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.963930857945627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 1.6475 %
|
||
|
||
||T1||/||T2|| : 6.4986
|
||
|
||
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 | | 0.216678 |
|
||
| 2 1 | 1 5 | 125 | | 0.938229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.044593 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058130 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.032423 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.043735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2110176582 5.7420825737
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.924241571561637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5874 %
|
||
|
||
Double Excitation Contribution : 9.4126 %
|
||
|
||
||T1||/||T2|| : 3.1023
|
||
|
||
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 | | 0.928746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061712 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136381 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.078783 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088851 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.115179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.190355
|
||
|
||
Printed all double excitations greater than 0.061360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1713283719 4.6620821528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.963930857945627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 1.6475 %
|
||
|
||
||T1||/||T2|| : 6.4986
|
||
|
||
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 | | 0.216678 |
|
||
| 3 1 | 1 5 | 125 | | 0.938229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043735 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.032423 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058130 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.044593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1853717276 5.0442213007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.949887502234844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2382 %
|
||
|
||
Double Excitation Contribution : 12.7618 %
|
||
|
||
||T1||/||T2|| : 2.6146
|
||
|
||
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 | | 0.645294 |
|
||
| 3 2 | 1 1 | 81 | | -0.645158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.139127 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.139159 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.139158 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.139128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.186803
|
||
|
||
Printed all double excitations greater than 0.071447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1648610161 4.4860964501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.970398213718767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5252 % / 2.8416 %
|
||
|
||
||T1||/||T2|| : 5.3573
|
||
|
||
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 | | 0.678492 |
|
||
| 3 2 | 1 1 | 81 | | 0.679002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061338 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061283 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.066812 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
|
||
Printed all double excitations greater than 0.036698
|
||
|
||
|
||
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 : -113.1352592298090798
|
||
Iter. 1: Coupled cluster CCSD energy : -112.9094192326362815
|
||
Iter. 2: Coupled cluster CCSD energy : -113.0016042997275179
|
||
Iter. 3: Coupled cluster CCSD energy : -113.0269296650433404
|
||
Iter. 4: Coupled cluster CCSD energy : -113.0236249108201463
|
||
Iter. 5: Coupled cluster CCSD energy : -113.0203085240837169
|
||
Iter. 6: Coupled cluster CCSD energy : -113.0191967187499955
|
||
Iter. 7: Coupled cluster CCSD energy : -113.0185367055397165
|
||
Iter. 8: Coupled cluster CCSD energy : -113.0184704560761020
|
||
Iter. 9: Coupled cluster CCSD energy : -113.0184592923022677
|
||
Iter. 10: Coupled cluster CCSD energy : -113.0184573951970890
|
||
Iter. 11: Coupled cluster CCSD energy : -113.0184487835597196
|
||
Iter. 12: Coupled cluster CCSD energy : -113.0184502475000556
|
||
Iter. 13: Coupled cluster CCSD energy : -113.0184481949704889
|
||
Iter. 14: Coupled cluster CCSD energy : -113.0184478769404564
|
||
Iter. 15: Coupled cluster CCSD energy : -113.0184476345222606
|
||
Iter. 16: Coupled cluster CCSD energy : -113.0184477521446098
|
||
Iter. 17: Coupled cluster CCSD energy : -113.0184477080569394
|
||
Iter. 18: Coupled cluster CCSD energy : -113.0184477133504828
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.018447713350
|
||
Final 2-norm of the CC vector function: 1.85828088D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
|
||
Total RSTAR energy: -113.1352592298
|
||
|
||
Total CCSD energy: -113.0184477134
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1201409196 3.2692007216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.898306793785096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9435 %
|
||
|
||
Double Excitation Contribution : 9.0565 %
|
||
|
||
||T1||/||T2|| : 3.1689
|
||
|
||
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 | | 0.660798 |
|
||
| 3 3 | 1 1 | 307 | | -0.660866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.144849 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.144868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.190729
|
||
|
||
Printed all double excitations greater than 0.060188
|
||
|
||
--------------------------
|
||
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 0.0740938282 2.0161956258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.944353885183929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9714 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 7.2034
|
||
|
||
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 | | 0.681946 |
|
||
| 3 3 | 1 1 | 307 | | 0.681977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.068695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198100
|
||
|
||
|
||
Printed all double excitations greater than 0.027501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1606713959 4.3720910853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.857776317454409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5568 %
|
||
|
||
Double Excitation Contribution : 7.4432 %
|
||
|
||
||T1||/||T2|| : 3.5263
|
||
|
||
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 | | 0.937900 |
|
||
| 2 1 | 2 5 | 126 | | -0.192755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061760 |
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055987 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.127285 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074297 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.066109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192413
|
||
|
||
Printed all double excitations greater than 0.054565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1190049796 3.2382902229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.899442733747179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.8084
|
||
|
||
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 | | 0.950515 |
|
||
| 2 1 | 2 5 | 126 | | -0.205143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033670 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.050547 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.030158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025406
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1606713959 4.3720910853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.857776317454409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5568 %
|
||
|
||
Double Excitation Contribution : 7.4432 %
|
||
|
||
||T1||/||T2|| : 3.5263
|
||
|
||
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 | | 0.937900 |
|
||
| 3 1 | 2 5 | 126 | | -0.192755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061760 |
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055987 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066109 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074297 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.127285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192413
|
||
|
||
Printed all double excitations greater than 0.054565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1190049796 3.2382902229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.899442733747193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.8084
|
||
|
||
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 | | 0.950515 |
|
||
| 3 1 | 2 5 | 126 | | -0.205143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.030158 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.050547 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025406
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1172844250 3.1914715510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.901163288333677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0309 %
|
||
|
||
Double Excitation Contribution : 9.9691 %
|
||
|
||
||T1||/||T2|| : 3.0052
|
||
|
||
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 | | 0.657651 |
|
||
| 3 2 | 1 1 | 81 | | -0.657513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.119834 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119863 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119864 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.119832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.189769
|
||
|
||
Printed all double excitations greater than 0.063148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0985257336 2.6810215909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.919921979775225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3144 % / 2.0603 %
|
||
|
||
||T1||/||T2|| : 6.4117
|
||
|
||
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 | | 0.683881 |
|
||
| 3 2 | 1 1 | 81 | | 0.684310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042973 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.042941 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054442 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030820
|
||
|
||
|
||
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 : -113.0184477133504828
|
||
Iter. 1: Coupled cluster CC3 energy : -113.0939077392455658
|
||
Iter. 2: Coupled cluster CC3 energy : -113.0846777674637593
|
||
Iter. 3: Coupled cluster CC3 energy : -113.0947025985396408
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1006689504505829
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1002682353588398
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1004918603012612
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1005929593156765
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1006050033820713
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1006036573271132
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1006041615590050
|
||
Iter. 11: Coupled cluster CC3 energy : -113.1006052949342973
|
||
Iter. 12: Coupled cluster CC3 energy : -113.1006076370862132
|
||
Iter. 13: Coupled cluster CC3 energy : -113.1006081434555455
|
||
Iter. 14: Coupled cluster CC3 energy : -113.1006086281644940
|
||
Iter. 15: Coupled cluster CC3 energy : -113.1006086785561564
|
||
Iter. 16: Coupled cluster CC3 energy : -113.1006086758722375
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.100608675872
|
||
Final 2-norm of the CC vector function: 1.70778121D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
|
||
Total RSTAR energy: -113.0184477134
|
||
|
||
Total CC3 energy: -113.1006086759
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.120141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1546574735 4.2084439312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.945951202413127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2947 %
|
||
|
||
Double Excitation Contribution : 14.7053 %
|
||
|
||
||T1||/||T2|| : 2.4084
|
||
|
||
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 | | 0.639874 |
|
||
| 3 3 | 1 1 | 307 | | -0.639884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.200593 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.096335 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.200599 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.096338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.184710
|
||
|
||
Printed all double excitations greater than 0.076695
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154075 4.192581
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154080 4.192739
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.946528331155690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9453 %
|
||
|
||
Double Excitation Contribution : 15.0547 %
|
||
|
||
||T1||/||T2|| : 2.3754
|
||
|
||
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 | | 0.638496 |
|
||
| 3 3 | 1 1 | 307 | | -0.638500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.203904 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.098020 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.203906 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.098021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.184332
|
||
|
||
Printed all double excitations greater than 0.077601
|
||
|
||
--------------------------
|
||
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= 0.074094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1142504463 3.1089127900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.986358229587736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8491 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0726 % / 1.0783 %
|
||
|
||
||T1||/||T2|| : 5.5441
|
||
|
||
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 | | 0.677082 |
|
||
| 3 3 | 1 1 | 307 | | 0.677098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.113401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
|
||
Printed all double excitations greater than 0.035502
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114353 3.111697
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114354 3.111734
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.986254541577225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7184 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2023 % / 1.0793 %
|
||
|
||
||T1||/||T2|| : 5.4289
|
||
|
||
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 | | 0.676578 |
|
||
| 3 3 | 1 1 | 307 | | 0.676591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196691
|
||
|
||
|
||
Printed all double excitations greater than 0.036230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.160671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812225284 4.9313158477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.919386147477212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7550 %
|
||
|
||
Double Excitation Contribution : 10.2450 %
|
||
|
||
||T1||/||T2|| : 2.9599
|
||
|
||
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 | | 0.928133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069506 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082839 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.146343 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069234 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.189478
|
||
|
||
Printed all double excitations greater than 0.064016
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181030 4.926065
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181032 4.926134
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.919576569378464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6427 %
|
||
|
||
Double Excitation Contribution : 10.3573 %
|
||
|
||
||T1||/||T2|| : 2.9419
|
||
|
||
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 | | 0.927561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069586 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083570 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.147735 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.070633 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.189360
|
||
|
||
Printed all double excitations greater than 0.064366
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.119005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1385066021 3.7689563664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.962102073732851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4475 % / 2.1176 %
|
||
|
||
||T1||/||T2|| : 6.1632
|
||
|
||
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 | | 0.223870 |
|
||
| 2 1 | 1 5 | 125 | | 0.938343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.043833 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061182 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058100 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.043399 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
|
||
Printed all double excitations greater than 0.032032
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138283 3.762871
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138284 3.762908
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.962324364289458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4511 % / 2.1373 %
|
||
|
||
||T1||/||T2|| : 6.1347
|
||
|
||
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 | | 0.224544 |
|
||
| 2 1 | 1 5 | 125 | | 0.938105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.044158 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061566 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058623 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.043605 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.197395
|
||
|
||
|
||
Printed all double excitations greater than 0.032177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.160671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812225284 4.9313158477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.919386147477198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7550 %
|
||
|
||
Double Excitation Contribution : 10.2450 %
|
||
|
||
||T1||/||T2|| : 2.9599
|
||
|
||
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 | | 0.928133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069506 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103021 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069234 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.146343 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.082839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.189478
|
||
|
||
Printed all double excitations greater than 0.064016
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181030 4.926065
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181032 4.926134
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.919576569378449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6427 %
|
||
|
||
Double Excitation Contribution : 10.3573 %
|
||
|
||
||T1||/||T2|| : 2.9419
|
||
|
||
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 | | 0.927561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069586 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103797 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.070633 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.147735 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.083570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.189360
|
||
|
||
Printed all double excitations greater than 0.064366
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.119005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1385066021 3.7689563664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.962102073732837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4475 % / 2.1176 %
|
||
|
||
||T1||/||T2|| : 6.1632
|
||
|
||
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 | | 0.223870 |
|
||
| 3 1 | 1 5 | 125 | | 0.938343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058100 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061182 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035427 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.043833 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.043399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
|
||
Printed all double excitations greater than 0.032032
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138283 3.762871
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138284 3.762908
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.962324364289444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4511 % / 2.1373 %
|
||
|
||
||T1||/||T2|| : 6.1347
|
||
|
||
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 | | 0.224544 |
|
||
| 3 1 | 1 5 | 125 | | 0.938105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058623 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061566 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035716 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.044158 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.043605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.197395
|
||
|
||
|
||
Printed all double excitations greater than 0.032177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.117284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1520438765 4.1373243393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.948564799405375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9456 %
|
||
|
||
Double Excitation Contribution : 18.0544 %
|
||
|
||
||T1||/||T2|| : 2.1304
|
||
|
||
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 | | 0.627248 |
|
||
| 3 2 | 1 1 | 81 | | -0.627123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.175308 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.175346 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.175347 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.175307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.181048
|
||
|
||
Printed all double excitations greater than 0.084981
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151625 4.125938
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151635 4.126189
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.948974006721826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4094 %
|
||
|
||
Double Excitation Contribution : 18.5906 %
|
||
|
||
||T1||/||T2|| : 2.0926
|
||
|
||
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 | | 0.625129 |
|
||
| 3 2 | 1 1 | 81 | | -0.625009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.178651 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.178688 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.178689 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.178649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.180454
|
||
|
||
Printed all double excitations greater than 0.086234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.098526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1370433030 3.7291379718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.963565372855655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3189 % / 3.9965 %
|
||
|
||
||T1||/||T2|| : 4.7088
|
||
|
||
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 | | 0.676997 |
|
||
| 3 2 | 1 1 | 81 | | 0.677340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.067502 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067462 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.086543 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.195637
|
||
|
||
|
||
Printed all double excitations greater than 0.041547
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136862 3.724215
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136860 3.724158
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.963748366465339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3195 % / 4.1700 %
|
||
|
||
||T1||/||T2|| : 4.6124
|
||
|
||
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 | | 0.676336 |
|
||
| 3 2 | 1 1 | 81 | | 0.676642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.069821 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.069784 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.088906 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.088954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.195459
|
||
|
||
|
||
Printed all double excitations greater than 0.042377
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
Total MP2 energy: -113.0364716675
|
||
Total CC2 energy: -113.1352592298
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1967925 | 5.35500 | 43190.967 | 89.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1393916 | 3.79304 | 30592.913 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2110177 | 5.74208 | 46313.022 | 90.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1713284 | 4.66208 | 37602.231 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2110177 | 5.74208 | 46313.022 | 90.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1713284 | 4.66208 | 37602.231 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1853717 | 5.04422 | 40684.391 | 87.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1648610 | 4.48610 | 36182.810 | 96.63 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9384667030
|
||
1 ^3A1 -112.9958676583
|
||
1 ^1B1 -112.9242415716
|
||
1 ^3B1 -112.9639308579
|
||
1 ^1B2 -112.9242415716
|
||
1 ^3B2 -112.9639308579
|
||
1 ^1A2 -112.9498875022
|
||
1 ^3A2 -112.9703982137
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
Total RSTAR energy: -113.1352592298
|
||
Total CCSD energy: -113.0184477134
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1201409 | 3.26920 | 26367.884 | 90.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0740938 | 2.01620 | 16261.715 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1606714 | 4.37209 | 35263.295 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1190050 | 3.23829 | 26118.574 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1606714 | 4.37209 | 35263.295 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1190050 | 3.23829 | 26118.574 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1172844 | 3.19147 | 25740.956 | 90.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.0985257 | 2.68102 | 21623.899 | 97.63 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8983067938
|
||
1 ^3A1 -112.9443538852
|
||
1 ^1B1 -112.8577763175
|
||
1 ^3B1 -112.8994427337
|
||
1 ^1B2 -112.8577763175
|
||
1 ^3B2 -112.8994427337
|
||
1 ^1A2 -112.9011632883
|
||
1 ^3A2 -112.9199219798
|
||
|
||
|
||
Total SCF energy: -112.5099788794
|
||
Total RSTAR energy: -113.0184477134
|
||
Total CC3 energy: -113.1006086759
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1540803 | 4.19274 | 33816.727 | 84.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1143541 | 3.11173 | 25097.831 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1810321 | 4.92613 | 39731.954 | 89.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1382843 | 3.76291 | 30349.898 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1810321 | 4.92613 | 39731.954 | 89.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1382843 | 3.76291 | 30349.898 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1516347 | 4.12619 | 33279.963 | 81.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1368603 | 3.72416 | 30037.366 | 95.51 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9465283312
|
||
1 ^3A1 -112.9862545416
|
||
1 ^1B1 -112.9195765694
|
||
1 ^3B1 -112.9623243643
|
||
1 ^1B2 -112.9195765694
|
||
1 ^3B2 -112.9623243643
|
||
1 ^1A2 -112.9489740067
|
||
1 ^3A2 -112.9637483665
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 25679.053 6471.580
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 10:28:39 2020
|
||
Host name : nazare088.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 7 hours 8 minutes 7 seconds
|
||
Total wall time used in DALTON: 1 hour 47 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 10:28:39 2020
|
||
Host name : nazare088.cluster
|