8557 lines
363 KiB
Plaintext
8557 lines
363 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:14:56 2020
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Host name : nazare094.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/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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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=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
|
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--------------------------------------
|
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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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|
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Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
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|
----------------------------
|
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|
17 : 0.00000000 0.00000000 0.05042392 Isotope 1
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1 : 0.00000000 0.00000000 -1.74957608 Isotope 1
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The following elements were found: X Y
|
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|
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|
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|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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|
Reflection in the yz-plane
|
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|
Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
|
|
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|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
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Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
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|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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|
A1 | 1 1 1 1
|
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|
B1 | 1 -1 1 -1
|
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|
B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
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|
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|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
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B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
|||
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
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|
Atoms and basis sets
|
|||
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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
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|
|||
|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 0.952519 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.952519
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.888777 0.000000 1.000000 0.000000
|
|||
|
IC 0.888777 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 568623.06 MHz ( 18.967224 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 9.444444444444 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
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 -0.89236951 -2.26817690 -7.56582375
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.07 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
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
|
|||
|
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
|
|||
|
-0.259870 -0.222224 -0.060692 -0.015559
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
|||
|
Host name : nazare094.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 18
|
|||
|
@ 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 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 )
|
|||
|
@ 1 -459.785691578 1.58D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.001739
|
|||
|
@ MULPOP H 0.14; Cl -0.14;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.947450311 3.09D-01 -1.62D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.997471
|
|||
|
@ MULPOP H -0.09; Cl 0.09;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.956639373 8.35D-02 -9.19D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998188
|
|||
|
@ MULPOP H -0.08; Cl 0.08;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.957428530 1.59D-02 -7.89D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998032
|
|||
|
@ MULPOP H -0.06; Cl 0.06;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.957466450 1.61D-03 -3.79D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998027
|
|||
|
@ MULPOP H -0.06; Cl 0.06;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.957466757 1.59D-04 -3.07D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998032
|
|||
|
@ MULPOP H -0.05; Cl 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.957466760 4.14D-05 -3.22D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998031
|
|||
|
@ MULPOP H -0.05; Cl 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.957466760 1.10D-05 -2.04D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998031
|
|||
|
@ MULPOP H -0.05; Cl 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.957466760 7.53D-07 -1.63D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.957466760297 7.53D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.82677783 -10.56594207 -8.03795499 -1.20368803 -0.67993910
|
|||
|
0.20565928 0.48415979 0.74271680 0.97363547 1.04354547
|
|||
|
1.60978827 3.25667768 3.47060964
|
|||
|
|
|||
|
2 B1 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
|
|||
|
|
|||
|
|
|||
|
4 A2 0.97363547
|
|||
|
|
|||
|
E(LUMO) : 0.20565928 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.48141065 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.68706993 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.957466760297
|
|||
|
@ Nuclear repulsion: 9.444444444444
|
|||
|
@ Electronic energy: -469.401911204742
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000752589
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0000 0.0001 -0.0045 0.5844 -0.6677 0.0252 -1.3298
|
|||
|
2 H :s -0.0001 -0.0021 0.0030 -0.2748 0.2832 2.2520 0.5727
|
|||
|
3 H :pz -0.0000 -0.0001 -0.0011 0.0654 -0.0369 0.0107 0.1481
|
|||
|
4 Cl :s 1.0000 -0.0001 0.0001 -0.0037 -0.0006 0.0273 -0.0290
|
|||
|
5 Cl :s 0.0001 -1.0022 0.0080 -0.0318 0.0028 0.1588 -0.1849
|
|||
|
6 Cl :s 0.0007 -0.0120 -0.0036 0.8327 0.3951 -0.0462 -0.2243
|
|||
|
7 Cl :s 0.0003 0.0022 0.0010 -0.1033 0.2098 -1.7116 0.8614
|
|||
|
8 Cl :pz -0.0001 0.0084 0.9997 0.0334 -0.0270 -0.0038 0.0702
|
|||
|
9 Cl :pz 0.0000 0.0024 0.0002 -0.1501 0.7560 0.2377 0.3047
|
|||
|
10 Cl :pz -0.0001 -0.0025 -0.0015 0.0815 -0.1347 0.7846 -1.2373
|
|||
|
11 Cl :dxx -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
|
|||
|
12 Cl :dyy -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
|
|||
|
13 Cl :dzz -0.0003 0.0024 0.0002 0.0074 -0.0340 0.0302 -0.2594
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s 0.0108 0.0000 0.0614 1.7508 -2.0465 5.4099
|
|||
|
2 H :s 0.0704 0.0000 -2.1509 -0.7910 0.0604 -2.9217
|
|||
|
3 H :pz -0.1663 -0.0000 -0.2735 -0.6694 -0.9976 2.0862
|
|||
|
4 Cl :s 0.1190 0.0000 -0.1954 0.0829 0.0403 -0.1737
|
|||
|
5 Cl :s 0.7622 0.0000 -1.2831 0.5407 0.8409 -0.8510
|
|||
|
6 Cl :s 1.7436 -0.0000 -2.9749 0.9788 3.8990 -0.5728
|
|||
|
7 Cl :s -2.5879 -0.0000 5.5990 -1.7473 1.0249 1.3376
|
|||
|
8 Cl :pz 0.0982 -0.0000 0.0745 -0.0950 -0.2930 0.7406
|
|||
|
9 Cl :pz 1.2178 0.0000 0.8916 -0.1552 -1.3669 3.6887
|
|||
|
10 Cl :pz -1.3174 0.0000 -1.9214 0.7976 0.0883 -1.6766
|
|||
|
11 Cl :dxx 0.0681 -0.5000 -0.2673 0.3261 -1.0717 -0.3424
|
|||
|
12 Cl :dyy 0.0681 0.5000 -0.2673 0.3261 -1.0717 -0.3424
|
|||
|
13 Cl :dzz 0.3474 0.0000 -0.0193 -0.4403 -0.5325 -1.5416
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px 0.0002 -0.0331 -0.1283 -0.2702 1.2738
|
|||
|
2 Cl :px 1.0000 0.0022 -0.1799 0.0547 -0.0817
|
|||
|
3 Cl :px -0.0017 -0.9694 -1.7143 0.5037 -0.5563
|
|||
|
4 Cl :px 0.0000 -0.0196 2.0250 -0.4119 0.0693
|
|||
|
5 Cl :dxz -0.0004 0.0207 0.1204 0.8153 0.8858
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py 0.0002 -0.0331 -0.1283 -0.2702 1.2738
|
|||
|
2 Cl :py 1.0000 0.0022 -0.1799 0.0547 -0.0817
|
|||
|
3 Cl :py -0.0017 -0.9694 -1.7143 0.5037 -0.5563
|
|||
|
4 Cl :py 0.0000 -0.0196 2.0250 -0.4119 0.0693
|
|||
|
5 Cl :dyz -0.0004 0.0207 0.1204 0.8153 0.8858
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
|||
|
Host name : nazare094.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 : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.1114969318502403
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.1114966163340796
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.1118572861520306
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.1118622042201878
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.1118585846717792
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.1118586372482469
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.1118586825177772
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.1118586799188961
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.111858679919
|
|||
|
Final 2-norm of the CC vector function: 3.13415360D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
|
|||
|
Total MP2 energy: -460.1114969319
|
|||
|
|
|||
|
Total CC2 energy: -460.1118586799
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5865525191 15.9609059563
|
|||
|
2 0.8122445436 22.1022983480
|
|||
|
3 0.8539704586 23.2377182518
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.525306160828336
|
|||
|
@@ 1 2 -459.299614136331456
|
|||
|
@@ 1 3 -459.257888221358428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.980441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.041896 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.037148 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.063872 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038959 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.044196 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.039513 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038959 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.044196 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.039513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197265
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.909524 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.220887 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.220887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.035890 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.041044 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.039074 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.039074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.700808 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.700807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.026695 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.026695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022619
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5511104613 14.9964785056
|
|||
|
2 0.7103635448 19.3299753450
|
|||
|
3 0.7642405210 20.7960424459
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.560748218581807
|
|||
|
@@ 1 2 -459.401495135168034
|
|||
|
@@ 1 3 -459.347618158914202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2736 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1927 % / 0.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.960398 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.217844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019206 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.022133 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018468 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.018452 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.020109 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.017553 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018468 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.018452 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.020109 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.017553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199272
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1067 % / 0.3691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4620
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.224653 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.928539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016395 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014239 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017697 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7666 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0793 % / 0.1541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 20.6750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 35 | | 0.209813 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.669501 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.669508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010620 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010621 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010252 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010622 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009662
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4013255847 10.9206246796
|
|||
|
2 0.6141681282 16.7123649056
|
|||
|
3 0.8454341853 23.0054344408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.710533095178789
|
|||
|
@@ 2 2 -459.497690551732148
|
|||
|
@@ 2 3 -459.266424494606326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.029850 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040361 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050841 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.030769 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.043252 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.037493 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.030571 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.030571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.976004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.030766 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046418 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.029949 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.029949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9347 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.981102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.043008 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.038330 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030717 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028830 |
|
|||
|
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029196 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3833170834 10.4305884301
|
|||
|
2 0.5664727573 15.4145078427
|
|||
|
3 0.8173710453 22.2417975551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.728541596538093
|
|||
|
@@ 2 2 -459.545385922642140
|
|||
|
@@ 2 3 -459.294487634643758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1807 % / 0.4661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.978715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019423 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025364 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019278 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0939 % / 0.3137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.971113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014446 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199592
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1303 % / 0.4029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.975628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199466
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014604
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4013255847 10.9206246796
|
|||
|
2 0.6141681282 16.7123649056
|
|||
|
3 0.8454341853 23.0054344408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.710533095178846
|
|||
|
@@ 3 2 -459.497690551732148
|
|||
|
@@ 3 3 -459.266424494606326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.030571 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.037493 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.029850 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040361 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.043252 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050841 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.030769 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.030571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.976004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.029949 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.030766 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046418 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.029949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9347 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.981102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029196 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.038330 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030717 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.043008 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028830 |
|
|||
|
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3833170834 10.4305884301
|
|||
|
2 0.5664727573 15.4145078427
|
|||
|
3 0.8173710453 22.2417975551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.728541596538093
|
|||
|
@@ 3 2 -459.545385922642140
|
|||
|
@@ 3 3 -459.294487634643758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1807 % / 0.4661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.978715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019423 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020869 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025364 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0939 % / 0.3137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.971113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014446 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199592
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1303 % / 0.4029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.975628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199466
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014604
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8533057117 23.2196295697
|
|||
|
2 0.8539704981 23.2377193268
|
|||
|
3 0.9238988074 25.1405654188
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.258552968216009
|
|||
|
@@ 4 2 -459.257888181853332
|
|||
|
@@ 4 3 -459.187959872536624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5715 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.698741 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.698741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026632 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026632 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026632 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700222 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.700309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.026676 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6566 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.699165 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.699170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028109 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028109 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028109 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023181
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8159529870 22.2032102259
|
|||
|
2 0.8559720435 23.2921841491
|
|||
|
3 0.8839175391 24.0526197665
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.295905692940721
|
|||
|
@@ 4 2 -459.255886636402124
|
|||
|
@@ 4 3 -459.227941140814323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2032 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0919 % / 0.2823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.3163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.702234 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.702233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012603 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0894 % / 0.3357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.3045
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.702696 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.702695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010040 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003199 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009382 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003199 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004103 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005493 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004103 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006096 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002668 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005493 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009382 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006096 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002668 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004944 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008388 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007773 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004633 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005623 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007773 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003801 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005670 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003062 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005670 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006250 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004738 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003327 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005219 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003327 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005623 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007773 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005670 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003327 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004944 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006250 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008388 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003801 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004738 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007773 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005670 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003327 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004633 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005219 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003062 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005207 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004502 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005397 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005079 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009822 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008902 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004537 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005207 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005207 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010788 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008904 |
|
|||
|
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.002819 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007681 |
|
|||
|
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003495 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004274 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004538 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004704 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.002819 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.004973 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004502 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003825 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004502 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005207 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004502 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009822 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005079 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005397 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003107 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007619 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007681 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003825 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005079 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005079 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003495 |
|
|||
|
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.002716 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007780 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004964 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003600 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005623 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007780 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003378 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010568 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003653 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004733 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005230 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004964 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003669 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.002813 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005746 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004860 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003507 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006731 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003866 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007780 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004964 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004614 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005433 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004614 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003600 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005623 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007780 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003378 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003669 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.002813 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004733 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005230 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004964 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010568 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005433 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006731 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003866 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005746 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004861 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003507 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199574
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0627 % / 0.2256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.5966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.699302 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.699305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013271 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010739
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.1118586799188961
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.1234760252173714
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.1258732790198565
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.1259554111279613
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.1259547233727289
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.1259520406071601
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.1259528327173598
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.1259528150378060
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.1259528041361477
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.1259528067049587
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.125952806705
|
|||
|
Final 2-norm of the CC vector function: 1.41444086D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
|
|||
|
Total RSTAR energy: -460.1118586799
|
|||
|
|
|||
|
Total CCSD energy: -460.1259528067
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5794751500 15.7683209460
|
|||
|
2 0.8030156496 21.8511673688
|
|||
|
3 0.8484269106 23.0868706387
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.546477656732407
|
|||
|
@@ 1 2 -459.322937157070101
|
|||
|
@@ 1 3 -459.277525896093664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.972774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048787 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.042493 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.079007 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.043487 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.046349 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051734 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.043487 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.046349 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.899249 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.216777 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.216777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044960 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.059639 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045507 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045507 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.041152 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.041328 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.041328 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.041152 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.041328 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.041328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.696476 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.696476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.040068 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.032931 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.040068 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.032931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032410
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5455246672 14.8444813149
|
|||
|
2 0.7049888201 19.1837216476
|
|||
|
3 0.7626034784 20.7514962504
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.580428139517210
|
|||
|
@@ 1 2 -459.420963986600441
|
|||
|
@@ 1 3 -459.363349328310846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1974 % / 0.8633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.960238 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.213775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022377 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.027497 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021086 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.022140 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023690 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021086 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.022140 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1145 % / 0.6722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2303
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.218952 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.931718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021923 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019183 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022305 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199212
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1070 % / 0.2631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.4083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 35 | | 0.201170 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.671257 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.671258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012423 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013201 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013201 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013201 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3984782241 10.8431440554
|
|||
|
2 0.6101105890 16.6019536470
|
|||
|
3 0.8359045069 22.7461187000
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.727474582602383
|
|||
|
@@ 2 2 -459.515842217734814
|
|||
|
@@ 2 3 -459.290048299808859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.978371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042277 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.060910 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034681 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.046165 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.050463 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.036489 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.036489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042494 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064378 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.035621 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.035621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.971486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059130 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054850 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040024
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3810643899 10.3692895231
|
|||
|
2 0.5638564140 15.3433135209
|
|||
|
3 0.8097906328 22.0355240376
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.744888416777371
|
|||
|
@@ 2 2 -459.562096392694230
|
|||
|
@@ 2 3 -459.316162173945543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1673 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1765 % / 0.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.977895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020859 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030184 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018793 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.022885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0924 % / 0.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016752 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018545 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1440 % / 0.8233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.975120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.019815 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199030
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019670
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3984782241 10.8431440554
|
|||
|
2 0.6101105890 16.6019536470
|
|||
|
3 0.8359045069 22.7461187000
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.727474582602383
|
|||
|
@@ 3 2 -459.515842217734814
|
|||
|
@@ 3 3 -459.290048299808859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.978371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.036489 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.050463 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042277 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.046165 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.060910 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034681 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.036489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.035621 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042494 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064378 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.035621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.971486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054850 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044731 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040024
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3810643899 10.3692895231
|
|||
|
2 0.5638564140 15.3433135209
|
|||
|
3 0.8097906328 22.0355240376
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.744888416777371
|
|||
|
@@ 3 2 -459.562096392694230
|
|||
|
@@ 3 3 -459.316162173945543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1673 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1765 % / 0.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.977895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020859 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.022885 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030184 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0924 % / 0.5110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018545 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016752 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1440 % / 0.8233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.975120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.019815 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199030
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019670
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8465883372 23.0368405117
|
|||
|
2 0.8484271664 23.0868775999
|
|||
|
3 0.9183722182 24.9901792763
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.279364469488712
|
|||
|
@@ 4 2 -459.277525640276508
|
|||
|
@@ 4 3 -459.207580588538121
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1220 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.694217 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.694217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023051 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012727 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012727 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018360 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008616 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023051 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018360 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008616 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015882 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032977 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032977 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008084 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019221 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019221 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016393 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.011896 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012185 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032977 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019221 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016393 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015882 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008084 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.011896 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032977 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019221 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012185 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033294 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015580 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013018 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027011 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008673 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014446 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.033294 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033294 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014446 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015580 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008351 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015580 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013018 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013018 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.033294 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015580 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013018 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027011 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008673 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008351 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027011 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027011 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008673 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008673 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023982 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016935 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023982 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021578 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009685 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014630 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007006 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.006812 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013007 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016935 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021578 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006812 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007214 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007139 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014630 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023982 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016935 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023982 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021578 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.006812 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013007 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016935 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021578 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009685 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014630 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006812 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007214 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007139 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014630 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695335 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.040002 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.040002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4726 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695713 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.695713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035284 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035284 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035284 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197456
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8118602879 22.0918422184
|
|||
|
2 0.8477926169 23.0696106295
|
|||
|
3 0.8803337284 23.9550993168
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.314092518820928
|
|||
|
@@ 4 2 -459.278160189780522
|
|||
|
@@ 4 3 -459.245619078293146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0979 % / 0.5423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701537 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016716 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1310 % / 0.7959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701818 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.023932 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.023932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0691 % / 0.4530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.699177 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.699176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018315 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014452
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.1259528067049587
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.1280972649322507
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.1282317730965019
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.1282555450811742
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.1282554203409632
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.1282552901161012
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.1282552431826502
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.1282552159240140
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.1282552164876165
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.128255216488
|
|||
|
Final 2-norm of the CC vector function: 8.88172606D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
|
|||
|
Total RSTAR energy: -460.1259528067
|
|||
|
|
|||
|
Total CC3 energy: -460.1282552165
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.848427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5781737718 15.7329086445
|
|||
|
2 0.8014558060 21.8087218649
|
|||
|
3 0.8460111489 23.0211344185
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.550081444691557
|
|||
|
@@ 1 2 -459.326799410466890
|
|||
|
@@ 1 3 -459.282244067592785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1524 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5787 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.896783 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.215757 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.215757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.694219 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.694219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196760
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035855
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.846011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.578174 15.732920
|
|||
|
2 0.801457 21.808762
|
|||
|
3 0.846013 23.021195
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.282241856332803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1524 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5787 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.896783 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.215757 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.215757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7861 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.694219 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.694219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196760
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035855
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.801457
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.578204 15.733743
|
|||
|
2 0.801491 21.809690
|
|||
|
|
|||
|
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.326763836992086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051734 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049099 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083834 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045499 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050592 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055411 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045499 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050592 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.896805 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.215763 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.215763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046582 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062497 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047147 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047147 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042754 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043124 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043124 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042754 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043124 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042033
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.578204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.578335 15.737304
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.578335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.578335 15.737303
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.549919949237164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.970005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051516 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.048485 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083521 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045365 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050258 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055141 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045365 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050258 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043784
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.762603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5446926293 14.8218404132
|
|||
|
2 0.7040440791 19.1580139374
|
|||
|
3 0.7610672525 20.7096934185
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.583562587151789
|
|||
|
@@ 1 2 -459.424211137378336
|
|||
|
@@ 1 3 -459.367187963946947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2185 % / 0.9654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.959591 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.213444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198813
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1225 % / 0.7290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.217371 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.931092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1121 % / 0.2791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.9581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 35 | | 0.199905 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.671425 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.671425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012508
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.761067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.544692 14.821824
|
|||
|
2 0.704044 19.158019
|
|||
|
3 0.761068 20.709714
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.367187221699908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2185 % / 0.9654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.959591 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.213442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198813
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1225 % / 0.7290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.217369 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.931093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1121 % / 0.2791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.9581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 35 | | 0.199905 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.671425 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.671426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012508
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.704044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.544715 14.822452
|
|||
|
2 0.704075 19.158854
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.424180258284707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2181 % / 0.9637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.959606 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.213439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023758 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029179 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021962 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023892 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025310 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021962 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023892 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1497 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1223 % / 0.7280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.217391 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.931098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022730 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019960 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022984 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018442
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.544715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.544785 14.824366
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.583469763468770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2170 % / 0.9582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.959647 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.213413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023683 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029096 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021921 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023791 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025226 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021921 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023791 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021681
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.835905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3972953749 10.8109570915
|
|||
|
2 0.6081074260 16.5474448096
|
|||
|
3 0.8343573523 22.7040184806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.730959841576862
|
|||
|
@@ 2 2 -459.520147790494832
|
|||
|
@@ 2 3 -459.293897864231724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.976478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.969914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.969020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042172
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.834357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397296 10.810971
|
|||
|
2 0.608109 16.547480
|
|||
|
3 0.834358 22.704042
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.293897015699599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.976478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.969914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.969021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042172
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397417 10.814279
|
|||
|
2 0.608300 16.552694
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397417 10.814278
|
|||
|
2 0.608300 16.552690
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.519955018842325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.976623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038303 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045223 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064068 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036544 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049484 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053736 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037228 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043894 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067234 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036151 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033888
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397417
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397521 10.817095
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397521 10.817094
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.730734300490383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7349 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.976736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.037875 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045053 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063846 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036436 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049249 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053522 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037178 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.809791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3800948564 10.3429071750
|
|||
|
2 0.5623133448 15.3013244719
|
|||
|
3 0.8084814400 21.9998990914
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.748160360041027
|
|||
|
@@ 2 2 -459.565941871680252
|
|||
|
@@ 2 3 -459.319773776451996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.977142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.974240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020925
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.808481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380095 10.342901
|
|||
|
2 0.562314 15.301341
|
|||
|
3 0.808482 21.999902
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.319773656584516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.977142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.974240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020925
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.562314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380212 10.346093
|
|||
|
2 0.562493 15.306206
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.562493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380212 10.346093
|
|||
|
2 0.562493 15.306204
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.565762535296869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.977206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020771 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022315 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031845 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020257 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0995 % / 0.5475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017367 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018813 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016088
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.380212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380291 10.348258
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.747963722944007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0871 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1939 % / 0.7190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.977244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020583 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022244 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031745 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020166 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.835905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3972953749 10.8109570915
|
|||
|
2 0.6081074260 16.5474448096
|
|||
|
3 0.8343573523 22.7040184806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.730959841576862
|
|||
|
@@ 3 2 -459.520147790494832
|
|||
|
@@ 3 3 -459.293897864231724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.976478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.969914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.969020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042172
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.834357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397296 10.810971
|
|||
|
2 0.608109 16.547480
|
|||
|
3 0.834358 22.704042
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.293897015699599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.976478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.969914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.969021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042172
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397417 10.814279
|
|||
|
2 0.608300 16.552694
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397417 10.814278
|
|||
|
2 0.608300 16.552690
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.519955018842325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.976623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037228 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053736 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038303 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045223 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049484 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064068 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036544 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036151 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043894 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067234 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033888
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397417
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397521 10.817095
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397521 10.817094
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.730734300490383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7349 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.976736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037178 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053522 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.037875 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045053 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049249 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063846 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036436 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.809791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3800948564 10.3429071750
|
|||
|
2 0.5623133448 15.3013244719
|
|||
|
3 0.8084814400 21.9998990914
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.748160360041027
|
|||
|
@@ 3 2 -459.565941871680252
|
|||
|
@@ 3 3 -459.319773776451996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.977142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.974240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020925
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.808481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380095 10.342901
|
|||
|
2 0.562314 15.301341
|
|||
|
3 0.808482 21.999902
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.319773656584516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.977142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.974240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020925
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.562314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380212 10.346093
|
|||
|
2 0.562493 15.306206
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.562493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380212 10.346093
|
|||
|
2 0.562493 15.306204
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.565762535296813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.977206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020771 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022315 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024494 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031845 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020257 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0995 % / 0.5475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018813 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017367 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016088
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.380212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.380291 10.348258
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.747963722944007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0871 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1939 % / 0.7190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.977244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020583 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022244 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024399 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031745 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.918372
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8444493294 22.9786351495
|
|||
|
2 0.8459389621 23.0191701170
|
|||
|
3 0.9163090278 24.9340370108
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.283805887038682
|
|||
|
@@ 4 2 -459.282316254347904
|
|||
|
@@ 4 3 -459.211946188679235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693426 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.693426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009917 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009917 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.692817 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695062 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.695062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197341
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032502
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.916309
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.844451 22.978677
|
|||
|
2 0.845941 23.019226
|
|||
|
3 0.916311 24.934083
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.211944486279037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693426 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.693426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009916 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009916 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.692817 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695062 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.695062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197341
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032502
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.845941
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.844507 22.980194
|
|||
|
2 0.846014 23.021204
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.282241496190863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693442 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.693442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.692917 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058076 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037820
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.844507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.844508 22.980222
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.283747582715819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693442 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.693442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006993
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.880334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8096819943 22.0325678354
|
|||
|
2 0.8454282782 23.0052737003
|
|||
|
3 0.8784548349 23.9039720234
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.318573222165185
|
|||
|
@@ 4 2 -459.282826938278731
|
|||
|
@@ 4 3 -459.249800381594525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701257 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1521 % / 1.1551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700174 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198689
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4536 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0730 % / 0.4734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.698933 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.698933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014784
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.878455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.809683 22.032597
|
|||
|
2 0.845429 23.005299
|
|||
|
3 0.878456 23.904005
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.249799176190379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701257 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1521 % / 1.1551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700174 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198689
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4536 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0730 % / 0.4734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.698933 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.698933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014784
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.845429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.809702 22.033113
|
|||
|
2 0.845469 23.006381
|
|||
|
|
|||
|
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.282786260461023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701257 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1518 % / 1.1423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7336
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700218 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031014 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040321 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022751
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.809702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.809741 22.034163
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.318514611496653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1008 % / 0.5881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701261 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017935 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199310
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016599
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
Total MP2 energy: -460.1114969319
|
|||
|
Total CC2 energy: -460.1118586799
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5865525 | 15.96091 | 128733.397 | 97.28 |
|
|||
|
| ^1A1 | 2 | 0.8122445 | 22.10230 | 178267.070 | 97.89 |
|
|||
|
| ^1A1 | 3 | 0.8539705 | 23.23772 | 187424.850 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5511105 | 14.99648 | 120954.764 | 99.27 |
|
|||
|
| ^3A1 | 2 | 0.7103635 | 19.32998 | 155906.776 | 99.52 |
|
|||
|
| ^3A1 | 3 | 0.7642405 | 20.79604 | 167731.405 | 99.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 |
|
|||
|
| ^1B1 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 |
|
|||
|
| ^1B1 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 |
|
|||
|
| ^3B1 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 |
|
|||
|
| ^3B1 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 |
|
|||
|
| ^1B2 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 |
|
|||
|
| ^1B2 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 |
|
|||
|
| ^3B2 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 |
|
|||
|
| ^3B2 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8533057 | 23.21963 | 187278.955 | 98.57 |
|
|||
|
| ^1A2 | 2 | 0.8539705 | 23.23772 | 187424.859 | 98.57 |
|
|||
|
| ^1A2 | 3 | 0.9238988 | 25.14057 | 202772.348 | 98.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8159530 | 22.20321 | 179080.979 | 99.63 |
|
|||
|
| ^3A2 | 2 | 0.8559720 | 23.29218 | 187864.147 | 99.57 |
|
|||
|
| ^3A2 | 3 | 0.8839175 | 24.05262 | 193997.474 | 99.71 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5253061608
|
|||
|
2 ^1A1 -459.2996141363
|
|||
|
3 ^1A1 -459.2578882214
|
|||
|
1 ^3A1 -459.5607482186
|
|||
|
2 ^3A1 -459.4014951352
|
|||
|
3 ^3A1 -459.3476181589
|
|||
|
1 ^1B1 -459.7105330952
|
|||
|
2 ^1B1 -459.4976905517
|
|||
|
3 ^1B1 -459.2664244946
|
|||
|
1 ^3B1 -459.7285415965
|
|||
|
2 ^3B1 -459.5453859226
|
|||
|
3 ^3B1 -459.2944876346
|
|||
|
1 ^1B2 -459.7105330952
|
|||
|
2 ^1B2 -459.4976905517
|
|||
|
3 ^1B2 -459.2664244946
|
|||
|
1 ^3B2 -459.7285415965
|
|||
|
2 ^3B2 -459.5453859226
|
|||
|
3 ^3B2 -459.2944876346
|
|||
|
1 ^1A2 -459.2585529682
|
|||
|
2 ^1A2 -459.2578881819
|
|||
|
3 ^1A2 -459.1879598725
|
|||
|
1 ^3A2 -459.2959056929
|
|||
|
2 ^3A2 -459.2558866364
|
|||
|
3 ^3A2 -459.2279411408
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
Total RSTAR energy: -460.1118586799
|
|||
|
Total CCSD energy: -460.1259528067
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5794751 | 15.76832 | 127180.094 | 95.74 |
|
|||
|
| ^1A1 | 2 | 0.8030156 | 21.85117 | 176241.562 | 95.96 |
|
|||
|
| ^1A1 | 3 | 0.8484269 | 23.08687 | 186208.182 | 97.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5455247 | 14.84448 | 119728.824 | 98.94 |
|
|||
|
| ^3A1 | 2 | 0.7049888 | 19.18372 | 154727.160 | 99.21 |
|
|||
|
| ^3A1 | 3 | 0.7626035 | 20.75150 | 167372.116 | 99.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 |
|
|||
|
| ^1B1 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 |
|
|||
|
| ^1B1 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 |
|
|||
|
| ^3B1 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 |
|
|||
|
| ^3B1 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 |
|
|||
|
| ^1B2 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 |
|
|||
|
| ^1B2 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 |
|
|||
|
| ^3B2 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 |
|
|||
|
| ^3B2 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8465883 | 23.03684 | 185804.662 | 97.12 |
|
|||
|
| ^1A2 | 2 | 0.8484272 | 23.08688 | 186208.238 | 97.06 |
|
|||
|
| ^1A2 | 3 | 0.9183722 | 24.99018 | 201559.402 | 97.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8118603 | 22.09184 | 178182.736 | 99.36 |
|
|||
|
| ^3A2 | 2 | 0.8477926 | 23.06961 | 186068.970 | 99.07 |
|
|||
|
| ^3A2 | 3 | 0.8803337 | 23.95510 | 193210.919 | 99.48 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5464776567
|
|||
|
2 ^1A1 -459.3229371571
|
|||
|
3 ^1A1 -459.2775258961
|
|||
|
1 ^3A1 -459.5804281395
|
|||
|
2 ^3A1 -459.4209639866
|
|||
|
3 ^3A1 -459.3633493283
|
|||
|
1 ^1B1 -459.7274745826
|
|||
|
2 ^1B1 -459.5158422177
|
|||
|
3 ^1B1 -459.2900482998
|
|||
|
1 ^3B1 -459.7448884168
|
|||
|
2 ^3B1 -459.5620963927
|
|||
|
3 ^3B1 -459.3161621739
|
|||
|
1 ^1B2 -459.7274745826
|
|||
|
2 ^1B2 -459.5158422177
|
|||
|
3 ^1B2 -459.2900482998
|
|||
|
1 ^3B2 -459.7448884168
|
|||
|
2 ^3B2 -459.5620963927
|
|||
|
3 ^3B2 -459.3161621739
|
|||
|
1 ^1A2 -459.2793644695
|
|||
|
2 ^1A2 -459.2775256403
|
|||
|
3 ^1A2 -459.2075805885
|
|||
|
1 ^3A2 -459.3140925188
|
|||
|
2 ^3A2 -459.2781601898
|
|||
|
3 ^3A2 -459.2456190783
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9574667603
|
|||
|
Total RSTAR energy: -460.1259528067
|
|||
|
Total CC3 energy: -460.1282552165
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5783353 | 15.73730 | 126929.918 | 95.21 |
|
|||
|
| ^1A1 | 2 | 0.8014914 | 21.80969 | 175907.023 | 95.58 |
|
|||
|
| ^1A1 | 3 | 0.8460134 | 23.02119 | 185678.469 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5447855 | 14.82437 | 119566.585 | 98.82 |
|
|||
|
| ^3A1 | 2 | 0.7040750 | 19.15885 | 154526.590 | 99.15 |
|
|||
|
| ^3A1 | 3 | 0.7610680 | 20.70971 | 167035.116 | 99.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 |
|
|||
|
| ^1B1 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 |
|
|||
|
| ^1B1 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 |
|
|||
|
| ^3B1 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 |
|
|||
|
| ^3B1 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 |
|
|||
|
| ^1B2 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 |
|
|||
|
| ^1B2 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 |
|
|||
|
| ^3B2 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 |
|
|||
|
| ^3B2 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8445076 | 22.98022 | 185348.000 | 96.94 |
|
|||
|
| ^1A2 | 2 | 0.8460137 | 23.02120 | 185678.548 | 96.42 |
|
|||
|
| ^1A2 | 3 | 0.9163107 | 24.93408 | 201106.958 | 97.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8097406 | 22.03416 | 177717.519 | 99.31 |
|
|||
|
| ^3A2 | 2 | 0.8454690 | 23.00638 | 185558.986 | 98.71 |
|
|||
|
| ^3A2 | 3 | 0.8784560 | 23.90400 | 192798.814 | 99.45 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5499199492
|
|||
|
2 ^1A1 -459.3267638370
|
|||
|
3 ^1A1 -459.2822418563
|
|||
|
1 ^3A1 -459.5834697635
|
|||
|
2 ^3A1 -459.4241802583
|
|||
|
3 ^3A1 -459.3671872217
|
|||
|
1 ^1B1 -459.7307343005
|
|||
|
2 ^1B1 -459.5199550188
|
|||
|
3 ^1B1 -459.2938970157
|
|||
|
1 ^3B1 -459.7479637229
|
|||
|
2 ^3B1 -459.5657625353
|
|||
|
3 ^3B1 -459.3197736566
|
|||
|
1 ^1B2 -459.7307343005
|
|||
|
2 ^1B2 -459.5199550188
|
|||
|
3 ^1B2 -459.2938970157
|
|||
|
1 ^3B2 -459.7479637229
|
|||
|
2 ^3B2 -459.5657625353
|
|||
|
3 ^3B2 -459.3197736566
|
|||
|
1 ^1A2 -459.2837475827
|
|||
|
2 ^1A2 -459.2822414962
|
|||
|
3 ^1A2 -459.2119444863
|
|||
|
1 ^3A2 -459.3185146115
|
|||
|
2 ^3A2 -459.2827862605
|
|||
|
3 ^3A2 -459.2497991762
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 307.741 92.375
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:29 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 5 minutes 8 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 32 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:29 2020
|
|||
|
Host name : nazare094.cluster
|