9676 lines
449 KiB
Plaintext
9676 lines
449 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 23 07:27:33 2020
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Host name : nazare034.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/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=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 1.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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-pVQZ"
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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-pVQZ"
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|
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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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|
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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 0.03081462 Isotope 1
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1 : 0.00000000 0.00000000 -1.06918538 Isotope 1
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|
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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)
|
|||
|
@ 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
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
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
|
|||
|
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
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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|
----------------------------------------------------------------------
|
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|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
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 -1.0691853845
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
|
|||
|
|
|||
|
|
|||
|
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 : 0.582095 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.582095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.331920 0.000000 1.000000 0.000000
|
|||
|
IC 0.331920 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1522593.97 MHz ( 50.788268 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 15.454545454545 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
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 -0.54533692 -1.38610810 -4.62355896
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.11 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 1.75 seconds
|
|||
|
Total CPU time used in HERMIT: 2.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.53 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
|
|||
|
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
|
|||
|
-0.237299 -0.222224 -0.025673 -0.006296
|
|||
|
|
|||
|
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 23 07:27:34 2020
|
|||
|
Host name : nazare034.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 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** 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 )
|
|||
|
CPU time used in FORMSUP is 0.79 seconds
|
|||
|
WALL time used in FORMSUP is 0.23 seconds
|
|||
|
@ 1 -458.186780312 3.29D+00 -4.58D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.996256
|
|||
|
@ MULPOP H 1.22; Cl -1.22;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -458.608152692 8.61D-01 -4.21D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.986451
|
|||
|
@ MULPOP H 0.31; Cl -0.31;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -458.633151260 1.79D-01 -2.50D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989360
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -458.635948296 4.60D-02 -2.80D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989013
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -458.636197821 9.04D-03 -2.50D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989036
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -458.636210848 2.29D-03 -1.30D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989031
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -458.636211695 3.90D-04 -8.46D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989034
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -458.636211713 9.22D-05 -1.76D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989032
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -458.636211713 7.10D-06 -7.72D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.989032
|
|||
|
@ MULPOP H 0.15; Cl -0.15;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -458.636211713 7.16D-07 -5.46D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -458.636211713348 7.16D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.81623903 -10.62411811 -8.12305806 -1.32636084 -0.71680272
|
|||
|
0.11402800 0.21957688 0.33680380 0.50676733 0.53222460
|
|||
|
0.72148353 0.90993765 0.96590762 1.30110721 1.44817835
|
|||
|
1.49006992 1.68179092 1.83229766 2.21975728 2.24803201
|
|||
|
2.68286451 2.68780653 3.04978752 3.92450931 3.97920258
|
|||
|
|
|||
|
2 B1 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
|
|||
|
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
|
|||
|
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
|
|||
|
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
|
|||
|
8.30913318 9.45425285
|
|||
|
|
|||
|
3 B2 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
|
|||
|
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
|
|||
|
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
|
|||
|
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
|
|||
|
8.30913318 9.45425285
|
|||
|
|
|||
|
4 A2 0.50676733 1.44817835 1.49006992 2.68286451 3.92450931
|
|||
|
3.97920258 4.14999636 4.83876082 7.52371633 8.69935802
|
|||
|
10.00486878
|
|||
|
|
|||
|
E(LUMO) : 0.11402800 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.50057155 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.61459954 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.328 0.360
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -458.636211713348
|
|||
|
@ Nuclear repulsion: 15.454545454545
|
|||
|
@ Electronic energy: -474.090757167894
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000716152
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 07:27:34 2020
|
|||
|
Host name : nazare034.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 23Jan20 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 -0.0004 -0.1103 -0.2096 1.3385 0.9549 0.1756 0.4276
|
|||
|
2 H :s 0.0032 0.0750 0.1020 -0.0707 0.1094 2.5971 6.8787
|
|||
|
3 H :s 0.0014 0.1285 0.1877 -0.6362 -0.2761 5.3711 30.7077
|
|||
|
4 H :s 0.0002 0.0336 0.0616 -0.4013 -0.3237 -6.0856 1.4107
|
|||
|
5 H :pz -0.0004 -0.0180 -0.0299 0.0223 0.0043 -0.1587 -0.0247
|
|||
|
6 H :pz 0.0021 0.0414 0.0476 0.1034 0.1584 1.4001 1.8719
|
|||
|
7 H :pz 0.0002 0.0160 0.0177 0.0068 0.0126 0.6510 5.7433
|
|||
|
8 H :dxx -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
|
|||
|
9 H :dyy -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
|
|||
|
10 H :dzz 0.0000 -0.0041 -0.0083 0.0121 0.0090 0.0200 -0.0027
|
|||
|
11 H :dxx 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
|
|||
|
12 H :dyy 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
|
|||
|
13 H :dzz 0.0002 0.0056 0.0061 0.0138 0.0164 0.1027 0.5212
|
|||
|
14 H :fxxz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
|
|||
|
15 H :fyyz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
|
|||
|
16 H :fzzz -0.0001 -0.0038 -0.0055 0.0003 -0.0037 -0.0758 -0.0207
|
|||
|
17 Cl :s 1.0000 -0.0004 0.0001 -0.0006 -0.0004 0.0027 -0.0025
|
|||
|
18 Cl :s 0.0005 -1.0125 0.0282 -0.0242 -0.0107 0.0551 -0.0537
|
|||
|
19 Cl :s 0.0008 -0.0464 -0.0176 0.8985 -0.3944 0.3775 -0.2599
|
|||
|
20 Cl :s -0.0011 -0.0102 -0.0097 -0.1782 -0.2720 -2.8272 0.7916
|
|||
|
21 Cl :s -0.0030 -0.0768 -0.0593 -0.0862 -0.1056 -7.1515 -32.0111
|
|||
|
22 Cl :s -0.0002 0.0084 0.0087 -0.1031 -0.0554 14.2845 -0.9387
|
|||
|
23 Cl :pz -0.0046 -0.0044 0.9529 0.0125 0.0226 0.1347 0.0147
|
|||
|
24 Cl :pz -0.0152 -0.1033 -0.1378 -0.5249 -0.9375 0.4113 -0.2266
|
|||
|
25 Cl :pz 0.0103 0.0619 0.0622 0.1489 0.1160 -0.0068 3.3839
|
|||
|
26 Cl :pz 0.0091 0.0904 0.1024 0.3304 0.3942 5.7440 9.7280
|
|||
|
27 Cl :pz 0.0034 0.0247 0.0321 0.1048 0.1053 -1.7684 3.1017
|
|||
|
28 Cl :dxx -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
|
|||
|
29 Cl :dyy -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
|
|||
|
30 Cl :dzz -0.0002 0.0069 0.0074 0.0387 0.0480 -0.0807 0.1005
|
|||
|
31 Cl :dxx 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
|
|||
|
32 Cl :dyy 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
|
|||
|
33 Cl :dzz -0.0001 -0.0179 -0.0414 -0.0126 -0.0778 -0.6102 -1.0101
|
|||
|
34 Cl :dxx -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
|
|||
|
35 Cl :dyy -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
|
|||
|
36 Cl :dzz -0.0001 -0.0055 -0.0090 0.0134 -0.0019 -2.0139 -3.2050
|
|||
|
37 Cl :fxxz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
|
|||
|
38 Cl :fyyz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
|
|||
|
39 Cl :fzzz -0.0003 0.0008 0.0038 -0.0171 -0.0117 -0.0093 0.0644
|
|||
|
40 Cl :fxxz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
|
|||
|
41 Cl :fyyz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
|
|||
|
42 Cl :fzzz -0.0001 -0.0001 0.0016 -0.0251 -0.0301 -0.3680 0.3341
|
|||
|
43 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
|
|||
|
44 Cl :g500 -0.0001 0.0031 0.0036 -0.0098 -0.0125 -0.0214 0.0091
|
|||
|
45 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
|
|||
|
46 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
|
|||
|
47 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
|
|||
|
48 Cl :g500 -0.0000 0.0015 0.0026 0.0048 0.0082 -0.0190 0.0594
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s -0.2776 -0.0000 -0.0101 0.8992 -0.7531 -0.9756 0.8836
|
|||
|
2 H :s 4.8433 -0.0000 -3.4863 -16.1626 1.5100 -16.0864 -1.0639
|
|||
|
3 H :s 14.9107 -0.0000 6.5049 -90.8328 -13.1169 -56.9359 44.1198
|
|||
|
4 H :s -5.9273 0.0000 7.7679 -0.6800 1.6136 4.4831 6.5399
|
|||
|
5 H :pz -0.1605 0.0000 0.4155 0.4362 0.3916 0.3997 0.4514
|
|||
|
6 H :pz 1.9900 -0.0000 -2.9940 -3.9322 1.0572 -6.2065 -2.9827
|
|||
|
7 H :pz 3.3055 -0.0000 2.1248 -12.6392 3.8311 -12.2668 11.0131
|
|||
|
8 H :dxx -0.0015 -0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
|
|||
|
9 H :dyy -0.0015 0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
|
|||
|
10 H :dzz 0.0330 -0.0000 -0.0456 -0.0182 -0.1299 -0.1144 0.0022
|
|||
|
11 H :dxx 0.3162 0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
|
|||
|
12 H :dyy 0.3162 -0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
|
|||
|
13 H :dzz 0.5678 -0.0000 0.0126 -0.7653 0.1154 -1.8797 0.9636
|
|||
|
14 H :fxxz -0.0641 0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
|
|||
|
15 H :fyyz -0.0641 -0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
|
|||
|
16 H :fzzz -0.0608 0.0000 0.1860 0.2085 0.1487 0.1552 0.2418
|
|||
|
17 Cl :s 0.0108 0.0000 -0.0081 0.0102 -0.0052 -0.0166 -0.0230
|
|||
|
18 Cl :s 0.1796 0.0000 -0.1343 0.1865 -0.0943 -0.2972 -0.4754
|
|||
|
19 Cl :s 0.2830 0.0000 -0.0464 0.5451 -0.2671 -1.2575 -1.7795
|
|||
|
20 Cl :s -5.3994 -0.0000 9.8100 -9.6090 -5.2299 10.7391 23.7689
|
|||
|
21 Cl :s -19.1761 0.0000 -6.3867 94.1633 13.1493 59.3046 -62.2251
|
|||
|
22 Cl :s 25.5231 0.0000 -28.3005 1.9419 -5.8950 -28.8870 -32.6998
|
|||
|
23 Cl :pz -0.0589 -0.0000 -0.2956 -0.4874 -0.1716 0.1223 -0.4371
|
|||
|
24 Cl :pz -0.3518 -0.0000 -1.2168 -2.1022 -0.3334 0.1161 -1.3193
|
|||
|
25 Cl :pz 1.9486 0.0000 0.4527 0.2884 11.0831 -6.9866 1.4260
|
|||
|
26 Cl :pz 7.1684 -0.0000 -5.1243 -50.9937 -36.2610 -25.1137 8.2457
|
|||
|
27 Cl :pz -1.5366 0.0000 3.8930 -2.4213 1.3227 0.3423 4.2495
|
|||
|
28 Cl :dxx -0.0360 -0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
|
|||
|
29 Cl :dyy -0.0360 0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
|
|||
|
30 Cl :dzz -0.2602 -0.0000 0.1247 0.2536 0.4945 0.1792 0.5654
|
|||
|
31 Cl :dxx -0.4347 -0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
|
|||
|
32 Cl :dyy -0.4347 0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
|
|||
|
33 Cl :dzz -0.8910 0.0000 1.7477 0.1144 -3.2232 2.5253 4.1511
|
|||
|
34 Cl :dxx -3.6797 -0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
|
|||
|
35 Cl :dyy -3.6797 0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
|
|||
|
36 Cl :dzz -4.9012 0.0000 2.4066 10.1309 5.0157 10.6800 0.6409
|
|||
|
37 Cl :fxxz -0.0401 0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
|
|||
|
38 Cl :fyyz -0.0401 -0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
|
|||
|
39 Cl :fzzz -0.0074 -0.0000 0.0296 -0.0601 0.2776 0.0273 -0.0378
|
|||
|
40 Cl :fxxz -0.1573 0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
|
|||
|
41 Cl :fyyz -0.1573 -0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
|
|||
|
42 Cl :fzzz -0.0312 0.0000 0.8452 1.1970 2.7002 -0.1198 1.1568
|
|||
|
43 Cl :g500 -0.0171 0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
|
|||
|
44 Cl :g500 -0.0342 -0.0000 0.0893 -0.1416 -0.0272 0.0987 0.1461
|
|||
|
45 Cl :g500 -0.0648 -0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
|
|||
|
46 Cl :g500 -0.0171 -0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
|
|||
|
47 Cl :g500 -0.0648 0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
|
|||
|
48 Cl :g500 -0.0485 0.0000 0.0299 0.0827 0.3255 0.0179 0.0919
|
|||
|
|
|||
|
Orbital 15
|
|||
|
11 H :dxx 0.2239
|
|||
|
12 H :dyy -0.2239
|
|||
|
14 H :fxxz 0.0281
|
|||
|
15 H :fyyz -0.0281
|
|||
|
28 Cl :dxx 0.4360
|
|||
|
29 Cl :dyy -0.4360
|
|||
|
31 Cl :dxx -0.8902
|
|||
|
32 Cl :dyy 0.8902
|
|||
|
34 Cl :dxx -0.5205
|
|||
|
35 Cl :dyy 0.5205
|
|||
|
37 Cl :fxxz 0.0287
|
|||
|
38 Cl :fyyz -0.0287
|
|||
|
40 Cl :fxxz 0.2092
|
|||
|
41 Cl :fyyz -0.2092
|
|||
|
43 Cl :g500 0.1470
|
|||
|
45 Cl :g500 0.1108
|
|||
|
46 Cl :g500 -0.1470
|
|||
|
47 Cl :g500 -0.1108
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
|
|||
|
2 H :px 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
|
|||
|
3 H :px -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
|
|||
|
4 H :dxz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
|
|||
|
5 H :dxz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
|
|||
|
6 H :fxxx -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
|
|||
|
7 H :fxyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
|
|||
|
8 H :fxzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
|
|||
|
9 Cl :px -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
|
|||
|
10 Cl :px 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
|
|||
|
11 Cl :px -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
|
|||
|
12 Cl :px -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
|
|||
|
13 Cl :px -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
|
|||
|
14 Cl :dxz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
|
|||
|
15 Cl :dxz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
|
|||
|
16 Cl :dxz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
|
|||
|
17 Cl :fxxx 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
|
|||
|
18 Cl :fxyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
|
|||
|
19 Cl :fxzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
|
|||
|
20 Cl :fxxx 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
|
|||
|
21 Cl :fxyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
|
|||
|
22 Cl :fxzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
|
|||
|
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
|
|||
|
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
|
|||
|
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 -0.9277 0.0975 0.7857 0.6419
|
|||
|
2 H :px -0.0000 7.5637 -0.0566 0.0666 5.1218
|
|||
|
3 H :px -0.0000 9.3650 0.0604 4.0988 4.3427
|
|||
|
4 H :dxz -0.0000 0.1270 0.0510 0.1715 0.3075
|
|||
|
5 H :dxz -0.0000 1.4474 0.2044 3.5819 1.8850
|
|||
|
6 H :fxxx 0.0020 -0.3202 0.0171 0.2413 0.2393
|
|||
|
7 H :fxyy -0.0060 -0.3202 0.0171 0.2413 0.2393
|
|||
|
8 H :fxzz 0.0000 -0.3253 0.0579 0.5233 0.2620
|
|||
|
9 Cl :px -0.0000 0.6500 0.9094 -0.5558 0.8360
|
|||
|
10 Cl :px -0.0000 2.2182 4.3307 -1.9561 2.7174
|
|||
|
11 Cl :px 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
|
|||
|
12 Cl :px 0.0000 -11.9795 30.7246 -9.3275 -4.6942
|
|||
|
13 Cl :px -0.0000 -0.7241 -2.6635 0.5914 -0.8033
|
|||
|
14 Cl :dxz -0.0000 0.0066 0.0575 -0.4422 -0.2986
|
|||
|
15 Cl :dxz -0.0000 3.5088 0.1147 4.5007 4.9619
|
|||
|
16 Cl :dxz -0.0000 4.2242 -0.0591 0.8159 0.9989
|
|||
|
17 Cl :fxxx 0.0206 0.0682 -0.1656 0.1559 0.0750
|
|||
|
18 Cl :fxyy -0.0619 0.0682 -0.1656 0.1559 0.0750
|
|||
|
19 Cl :fxzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
|
|||
|
20 Cl :fxxx -0.2167 0.7475 -4.1730 0.9101 0.1987
|
|||
|
21 Cl :fxyy 0.6502 0.7475 -4.1730 0.9101 0.1987
|
|||
|
22 Cl :fxzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
|
|||
|
23 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
|
|||
|
24 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
|
|||
|
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
|
|||
|
2 H :py 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
|
|||
|
3 H :py -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
|
|||
|
4 H :dyz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
|
|||
|
5 H :dyz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
|
|||
|
6 H :fxxy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
|
|||
|
7 H :fyyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
|
|||
|
8 H :fyzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
|
|||
|
9 Cl :py -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
|
|||
|
10 Cl :py 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
|
|||
|
11 Cl :py -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
|
|||
|
12 Cl :py -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
|
|||
|
13 Cl :py -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
|
|||
|
14 Cl :dyz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
|
|||
|
15 Cl :dyz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
|
|||
|
16 Cl :dyz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
|
|||
|
17 Cl :fxxy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
|
|||
|
18 Cl :fyyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
|
|||
|
19 Cl :fyzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
|
|||
|
20 Cl :fxxy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
|
|||
|
21 Cl :fyyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
|
|||
|
22 Cl :fyzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
|
|||
|
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
|
|||
|
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
|
|||
|
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 -0.9277 0.0975 0.7857 0.6419
|
|||
|
2 H :py -0.0000 7.5637 -0.0566 0.0666 5.1218
|
|||
|
3 H :py 0.0000 9.3650 0.0604 4.0988 4.3427
|
|||
|
4 H :dyz -0.0000 0.1270 0.0510 0.1715 0.3075
|
|||
|
5 H :dyz -0.0000 1.4474 0.2044 3.5819 1.8850
|
|||
|
6 H :fxxy -0.0060 -0.3202 0.0171 0.2413 0.2393
|
|||
|
7 H :fyyy 0.0020 -0.3202 0.0171 0.2413 0.2393
|
|||
|
8 H :fyzz 0.0000 -0.3253 0.0579 0.5233 0.2620
|
|||
|
9 Cl :py -0.0000 0.6500 0.9094 -0.5558 0.8360
|
|||
|
10 Cl :py -0.0000 2.2182 4.3307 -1.9561 2.7174
|
|||
|
11 Cl :py 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
|
|||
|
12 Cl :py 0.0000 -11.9795 30.7246 -9.3275 -4.6942
|
|||
|
13 Cl :py 0.0000 -0.7241 -2.6635 0.5914 -0.8033
|
|||
|
14 Cl :dyz -0.0000 0.0066 0.0575 -0.4422 -0.2986
|
|||
|
15 Cl :dyz 0.0000 3.5088 0.1147 4.5007 4.9619
|
|||
|
16 Cl :dyz 0.0000 4.2242 -0.0591 0.8159 0.9989
|
|||
|
17 Cl :fxxy -0.0619 0.0682 -0.1656 0.1559 0.0750
|
|||
|
18 Cl :fyyy 0.0206 0.0682 -0.1656 0.1559 0.0750
|
|||
|
19 Cl :fyzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
|
|||
|
20 Cl :fxxy 0.6502 0.7475 -4.1730 0.9101 0.1987
|
|||
|
21 Cl :fyyy -0.2167 0.7475 -4.1730 0.9101 0.1987
|
|||
|
22 Cl :fyzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
|
|||
|
23 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
|
|||
|
24 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
|
|||
|
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy 0.0004 -0.0087 -0.0113 0.0390 0.0000 0.0369 -0.0799
|
|||
|
2 H :dxy -0.0851 -0.4477 0.6451 3.6739 0.0000 0.2201 -0.6162
|
|||
|
3 H :fxyz -0.0129 -0.0562 0.0417 0.4203 0.0000 0.0651 0.0172
|
|||
|
4 Cl :dxy 0.1489 -0.8720 -0.2426 -0.3331 0.0000 -0.3767 0.0054
|
|||
|
5 Cl :dxy 0.1385 1.7805 0.1582 -1.7086 -0.0000 -2.6476 -0.0317
|
|||
|
6 Cl :dxy 0.9769 1.0411 0.1653 -0.3305 0.0000 -0.6161 -0.0028
|
|||
|
7 Cl :fxyz -0.0204 -0.0575 -0.0024 0.5672 0.0000 0.1493 0.8922
|
|||
|
8 Cl :fxyz -0.0544 -0.4183 1.3338 1.6069 0.0000 0.0446 -0.8471
|
|||
|
9 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 -0.2887 0.4583 -0.0216
|
|||
|
10 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 0.2887 0.4583 -0.0216
|
|||
|
11 Cl :g500 0.0020 -0.2217 -0.1820 -0.3913 0.0000 0.2416 0.5670
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.2619 -0.3335 -0.0328
|
|||
|
2 H :dxy 3.3610 2.6130 0.3597
|
|||
|
3 H :fxyz 0.4692 1.7210 0.1341
|
|||
|
4 Cl :dxy -0.0067 0.3002 -7.4791
|
|||
|
5 Cl :dxy -1.8565 -5.2225 25.8861
|
|||
|
6 Cl :dxy -0.1561 -0.1135 -0.3664
|
|||
|
7 Cl :fxyz 1.5945 0.9552 0.1089
|
|||
|
8 Cl :fxyz 1.0177 0.7329 0.1245
|
|||
|
9 Cl :g500 0.1036 0.3934 -2.6587
|
|||
|
10 Cl :g500 0.1036 0.3934 -2.6587
|
|||
|
11 Cl :g500 -1.1455 0.1779 -2.7175
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.40 seconds
|
|||
|
Total wall time used in SIRIUS : 0.38 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 07:27:34 2020
|
|||
|
Host name : nazare034.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.0056273937978517
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.0055995914127607
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.0067822926505983
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.0068594836777152
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.0068087022318082
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.0068110659619833
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.0068122122316936
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.0068120887000873
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -459.0068120514624184
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -459.0068120557483553
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.006812055748
|
|||
|
Final 2-norm of the CC vector function: 1.75216544D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
|
|||
|
Total MP2 energy: -459.0056273938
|
|||
|
|
|||
|
Total CC2 energy: -459.0068120557
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5276526067 14.3581578109
|
|||
|
2 0.5651267287 15.3778805433
|
|||
|
3 0.5714483989 15.5499019398
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.479159449027122
|
|||
|
@@ 1 2 -458.441685326998595
|
|||
|
@@ 1 3 -458.435363656804725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4659
|
|||
|
|
|||
|
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 | 239 | | 0.692807 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.692807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047569 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197650
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1607
|
|||
|
|
|||
|
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 | 173 | | 0.799296 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.347600 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.347600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.039800 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.053723 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.038428 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.053723 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.038428 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.039088 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9446
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2117 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0395
|
|||
|
|
|||
|
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 | 173 | | 0.538406 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.229403 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.548689 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.548689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040348 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062561 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038927
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4947105140 13.4617578684
|
|||
|
2 0.5158130919 14.0359882238
|
|||
|
3 0.5306570716 14.4399134602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.512101541776929
|
|||
|
@@ 1 2 -458.490998963862012
|
|||
|
@@ 1 3 -458.476154984106813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2369 % / 0.3458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0613
|
|||
|
|
|||
|
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 | 239 | | 0.663812 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.663812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.5698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4485
|
|||
|
|
|||
|
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 | 239 | | -0.690369 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.690369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1601 % / 0.4013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3096
|
|||
|
|
|||
|
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 | 173 | | -0.268601 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.220922 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.634922 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.634922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.003342 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004208 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005418 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.003122 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003927 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003701 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004482 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.004372 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005240 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003736 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003757 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004415 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005255 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005192 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008561 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003465 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.006427 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003162 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005464 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003111 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007645 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003275 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003340 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003963 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003414 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003624 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003206 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003199 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004165 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.003966 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003253 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004724 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003457 |
|
|||
|
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003206 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004482 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.004372 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005240 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003736 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003757 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004415 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005255 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005192 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008561 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003465 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.006427 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003162 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005464 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003111 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007645 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003275 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003340 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003963 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003414 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003624 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003206 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003199 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004165 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.003966 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003253 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004724 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003457 |
|
|||
|
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003206 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009428 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003127 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004757 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007084 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004302 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006852 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004555 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004302 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006852 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006139 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003484 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003733 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004111 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006139 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003484 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003733 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003570 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004555 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003570 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004111 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009428 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003127 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004757 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003507 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003660 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004490 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004692 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.009976 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.004552 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.006844 |
|
|||
|
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003434 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005128 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005785 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003062 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004415 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009976 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004552 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.006844 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005128 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.005785 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003328 |
|
|||
|
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004036 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009065 |
|
|||
|
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004036 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009065 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003328 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003507 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003660 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004490 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004415 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009976 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004552 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.006844 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005128 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.005785 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004692 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.009976 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.004552 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.006844 |
|
|||
|
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003434 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005128 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005785 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003062 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003328 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002997
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3801182595 10.3435440033
|
|||
|
2 0.4598966142 12.5144234661
|
|||
|
3 0.5313969929 14.4600477406
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.626693796291931
|
|||
|
@@ 2 2 -458.546915441538999
|
|||
|
@@ 2 3 -458.475415062891443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7137
|
|||
|
|
|||
|
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 | 159 | | 0.958876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077136 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035023 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9435
|
|||
|
|
|||
|
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 | 160 | | 0.903080 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.292413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046877 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049582 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9837
|
|||
|
|
|||
|
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 | 160 | | 0.354367 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.856027 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.242745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047877 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.035246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032967
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3683173407 10.0224246681
|
|||
|
2 0.4329891694 11.7822346485
|
|||
|
3 0.5110272476 13.9057587751
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.638494715082004
|
|||
|
@@ 2 2 -458.573822886305038
|
|||
|
@@ 2 3 -458.495784808189342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2296 % / 0.6131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8478
|
|||
|
|
|||
|
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 | 159 | | 0.938362 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.294187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028648 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020423 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1794 % / 0.5309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8227
|
|||
|
|
|||
|
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 | 159 | | -0.218364 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.786130 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.449563 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.294505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018759 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2153 % / 0.6010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0234
|
|||
|
|
|||
|
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 | 160 | | 0.568131 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.739131 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.211261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019826 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3801182595 10.3435440033
|
|||
|
2 0.4598966142 12.5144234661
|
|||
|
3 0.5313969929 14.4600477406
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.626693796291988
|
|||
|
@@ 3 2 -458.546915441538601
|
|||
|
@@ 3 3 -458.475415062891386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7137
|
|||
|
|
|||
|
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 | 181 | | 0.958876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077136 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035023 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9435
|
|||
|
|
|||
|
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 | 182 | | 0.903080 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.292413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046877 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058270 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9837
|
|||
|
|
|||
|
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 | 182 | | 0.354367 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.856027 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.242745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.035246 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032967
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3683173407 10.0224246681
|
|||
|
2 0.4329891694 11.7822346485
|
|||
|
3 0.5110272476 13.9057587751
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.638494715081947
|
|||
|
@@ 3 2 -458.573822886305209
|
|||
|
@@ 3 3 -458.495784808189455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2296 % / 0.6131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8478
|
|||
|
|
|||
|
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 | 181 | | 0.938362 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.294187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028648 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027296 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1794 % / 0.5309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8227
|
|||
|
|
|||
|
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 | 181 | | -0.218364 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.786130 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.449563 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.294505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018759 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2153 % / 0.6010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0234
|
|||
|
|
|||
|
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 | 182 | | 0.568131 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.739131 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.211261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019826 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5276525698 14.3581568056
|
|||
|
2 0.5311671980 14.4537947055
|
|||
|
3 0.5933008336 16.1445369353
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.479159485971707
|
|||
|
@@ 4 2 -458.475644857713235
|
|||
|
@@ 4 3 -458.413511222142915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8587
|
|||
|
|
|||
|
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 | 125 | | 0.691048 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.691052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050197 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044701 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044700 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197149
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0137
|
|||
|
|
|||
|
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 | 125 | | -0.689373 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.689375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041976 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041976 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041976 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197291
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4668
|
|||
|
|
|||
|
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 | 126 | | -0.690228 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.690222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007256 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007256 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009276 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008730 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009276 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.006555 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008730 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.006555 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008344 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022683 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011536 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010287 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022684 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010287 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008103 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012225 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019380 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008523 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011463 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.012137 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019379 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011463 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012136 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022683 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019380 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010287 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011463 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012137 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008102 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008345 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012224 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022684 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019380 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011536 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008523 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010287 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011463 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.012137 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007335 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008946 |
|
|||
|
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012995 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007290 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007530 |
|
|||
|
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006604 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007530 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007336 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007336 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008946 |
|
|||
|
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006604 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008947 |
|
|||
|
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006604 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007335 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008946 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012996 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007530 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007291 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012996 |
|
|||
|
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012996 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006604 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007530 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007291 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007291 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.006541 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010847 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011754 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006558 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009231 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.006634 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.006541 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007272 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008861 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015699 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011480 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009464 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013030 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007104 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011564 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011708 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006695 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011755 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.006634 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.006678 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021212 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010261 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012026 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013030 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007263 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007846 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008020 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007016 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011709 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006694 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011753 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.006634 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.006541 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.006678 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011708 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.009973 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006200 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006694 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012692 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009587 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013030 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010285 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010008 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008337 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013030 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.006677 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.006677 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010846 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011754 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.006558 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009231 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.006634 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.006541 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010262 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012026 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013030 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007263 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007272 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008861 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010286 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010009 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008337 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013030 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013030 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011564 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012693 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007846 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008020 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007104 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011708 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.009973 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006200 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006694 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009588 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013030 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021213 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015700 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011480 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009464 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006113
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5158136363 14.0360030368
|
|||
|
2 0.5323580352 14.4861990319
|
|||
|
3 0.5651878610 15.3795440357
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.490998419496179
|
|||
|
@@ 4 2 -458.474454020590315
|
|||
|
@@ 4 3 -458.441624194777944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.5698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4486
|
|||
|
|
|||
|
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 | 125 | | 0.690368 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019321 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1992 % / 0.6707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6748
|
|||
|
|
|||
|
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 | 125 | | -0.696804 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.696807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024040 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.4204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5260
|
|||
|
|
|||
|
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 | 126 | | 0.687703 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.687750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003690 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003691 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004567 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004272 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004567 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003106 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004271 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003105 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004393 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006165 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.002979 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003949 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004149 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010528 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004926 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005097 |
|
|||
|
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003355 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003653 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003183 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004145 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008176 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005344 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005277 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004149 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010528 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004144 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008174 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004925 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005343 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005277 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004392 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006165 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005095 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.002979 |
|
|||
|
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003354 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003949 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003652 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003183 |
|
|||
|
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003249 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004784 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003400 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004552 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003401 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.003961 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004715 |
|
|||
|
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003192 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004746 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.003960 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004802 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004716 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006249 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003633 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003624 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004552 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006362 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006248 |
|
|||
|
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003249 |
|
|||
|
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003373 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004420 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003192 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003632 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003874 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004783 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003098 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003624 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005154 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004369 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003376 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005725 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003119 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004485 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003270 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003191 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003171 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003419 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004231 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006105 |
|
|||
|
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.003067 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005608 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004637 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003291 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004420 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003896 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010575 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003635 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005506 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004360 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003193 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003740 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003089 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003880 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003389 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003617 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005579 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003641 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003215 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005187 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005743 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.004871 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003029 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003299 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006075 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004098 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003543 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004647 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006391 |
|
|||
|
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003413 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004755 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003974 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003343 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003618 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003897 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005152 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004367 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003374 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005724 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003118 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004485 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003270 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003191 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003634 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005506 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004359 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003171 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003419 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004231 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004754 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003974 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003343 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003412 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004420 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005579 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006075 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003193 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003740 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003089 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003879 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003290 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003214 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005187 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005742 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.004870 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003029 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003298 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004646 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006391 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010574 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004097 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006104 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003543 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003640 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005608 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.003067 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004636 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002949
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.0068120557483553
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.0159361173502361
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.0201644256777058
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.0200710567281703
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.0200441281008352
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.0200506289864393
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.0200499844089563
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.0200499535404219
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -459.0200499920894117
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -459.0200499837545181
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.020049983755
|
|||
|
Final 2-norm of the CC vector function: 3.71520456D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
|
|||
|
Total RSTAR energy: -459.0068120557
|
|||
|
|
|||
|
Total CCSD energy: -459.0200499838
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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 0.5249381377 14.2842933517
|
|||
|
2 0.5604582281 15.2508441790
|
|||
|
3 0.5691361599 15.4869827160
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.495111846043585
|
|||
|
@@ 1 2 -458.459591755634221
|
|||
|
@@ 1 3 -458.450913823811447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5758
|
|||
|
|
|||
|
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 | 239 | | 0.689622 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.689622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052702 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1698
|
|||
|
|
|||
|
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 | 173 | | 0.885892 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.207289 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.198039 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.198039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051804 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057153 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.051192 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057153 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.051192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5649 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6419
|
|||
|
|
|||
|
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 | 173 | | 0.318874 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.289643 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.613305 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.613305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047112 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.068442 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042119
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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 0.4934027041 13.4261705516
|
|||
|
2 0.5138990010 13.9839031614
|
|||
|
3 0.5273242850 14.3492237221
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.526647279652025
|
|||
|
@@ 1 2 -458.506150982750569
|
|||
|
@@ 1 3 -458.492725698764843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2925 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2687 % / 0.4388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8469
|
|||
|
|
|||
|
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 | 239 | | 0.660402 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.660402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1696 % / 0.7518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3699
|
|||
|
|
|||
|
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 | 239 | | -0.688361 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1680 % / 0.5904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4397
|
|||
|
|
|||
|
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 | 173 | | -0.285995 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.230937 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.626925 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.626925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004216 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006574 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.003788 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005049 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004340 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004321 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005465 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004839 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005222 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004807 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004027 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006501 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003636 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005274 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009486 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003691 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.008386 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006482 |
|
|||
|
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004101 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009193 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004349 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007103 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003597 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004204 |
|
|||
|
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.003592 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004644 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005103 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004563 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003690 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005579 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003681 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004321 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005465 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004839 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005222 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004807 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004027 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006501 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003636 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005274 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009486 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003691 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.008386 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006482 |
|
|||
|
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004101 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009193 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004349 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007103 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003597 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004204 |
|
|||
|
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.003592 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004644 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005103 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004563 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003690 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005579 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003681 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.011730 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005523 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007941 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005325 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007467 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004294 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005325 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007467 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006637 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003564 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003815 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004406 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006637 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003564 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003815 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003575 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004294 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003575 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004406 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.011730 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005523 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005289 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003723 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005612 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011896 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003677 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005911 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009312 |
|
|||
|
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003970 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006590 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006842 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003813 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004027 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011896 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005911 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009312 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006590 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006842 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.003890 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.003890 |
|
|||
|
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004395 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009357 |
|
|||
|
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004395 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009357 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005289 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004027 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011896 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005911 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009312 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006590 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006842 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003723 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005612 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011896 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003677 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005911 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009312 |
|
|||
|
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003970 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006590 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006842 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003813 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.003890 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.003890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003483
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.3793240976 10.3219337599
|
|||
|
2 0.4573034903 12.4438609749
|
|||
|
3 0.5280693231 14.3694972409
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.640725886155337
|
|||
|
@@ 2 2 -458.562746493461475
|
|||
|
@@ 2 3 -458.491980660634113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1859
|
|||
|
|
|||
|
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 | 159 | | 0.953272 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.199484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080611 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.040454 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1810
|
|||
|
|
|||
|
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 | 160 | | 0.892216 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.300991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046285 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052082 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1162
|
|||
|
|
|||
|
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 | 160 | | 0.367040 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.842388 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.245157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9526
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196286
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038365
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.3672170459 9.9924841239
|
|||
|
2 0.4306641285 11.7189670656
|
|||
|
3 0.5088207696 13.8457174560
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.652832937874734
|
|||
|
@@ 2 2 -458.589385855271416
|
|||
|
@@ 2 3 -458.511229214138382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2109 % / 0.7630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0837
|
|||
|
|
|||
|
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 | 159 | | 0.933526 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.304627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030279 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1694 % / 0.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6204
|
|||
|
|
|||
|
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 | 159 | | -0.230503 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.779150 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.449973 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.300614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019083 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2027 % / 0.7912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9805
|
|||
|
|
|||
|
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 | 160 | | 0.573213 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.732226 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.213996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020600 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019939
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.3793240976 10.3219337599
|
|||
|
2 0.4573034903 12.4438609750
|
|||
|
3 0.5280693231 14.3694972410
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.640725886152438
|
|||
|
@@ 3 2 -458.562746493457269
|
|||
|
@@ 3 3 -458.491980660630759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1859
|
|||
|
|
|||
|
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 | 181 | | 0.953272 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.199484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080611 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.040454 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1810
|
|||
|
|
|||
|
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 | 182 | | 0.892216 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.300991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046285 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062046 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1162
|
|||
|
|
|||
|
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 | 182 | | 0.367040 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.842388 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.245157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9526
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196286
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038365
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.3672170459 9.9924841239
|
|||
|
2 0.4306641285 11.7189670656
|
|||
|
3 0.5088207696 13.8457174561
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.652832937872518
|
|||
|
@@ 3 2 -458.589385855269995
|
|||
|
@@ 3 3 -458.511229214135426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2109 % / 0.7630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0837
|
|||
|
|
|||
|
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 | 181 | | 0.933526 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.304627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030279 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1694 % / 0.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6204
|
|||
|
|
|||
|
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 | 181 | | -0.230503 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.779150 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.449973 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.300614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019083 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2027 % / 0.7912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9805
|
|||
|
|
|||
|
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 | 182 | | 0.573213 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.732226 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.213996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020600 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019939
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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 0.5249380942 14.2842921681
|
|||
|
2 0.5284835599 14.3807691969
|
|||
|
3 0.5871466790 15.9770738690
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.495111889541477
|
|||
|
@@ 4 2 -458.491566423862253
|
|||
|
@@ 4 3 -458.432903304785327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2766 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0850
|
|||
|
|
|||
|
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 | 125 | | 0.687458 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.687458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056877 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048197 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048197 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2285
|
|||
|
|
|||
|
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 | 125 | | -0.685373 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045219 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045219 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045219 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4337 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2000
|
|||
|
|
|||
|
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 | 126 | | -0.684971 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.684970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008247 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009748 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008247 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.007789 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009748 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.007789 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009958 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026833 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.014709 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007876 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013339 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026833 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013339 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010917 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016005 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025850 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012855 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014882 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014057 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025850 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014882 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014057 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026833 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025850 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013339 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014882 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014057 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010917 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009958 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016005 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026833 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025850 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.014709 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012855 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007876 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013339 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014882 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014057 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009850 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012986 |
|
|||
|
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015109 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008601 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009850 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009850 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012986 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012986 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009850 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012986 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015109 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008601 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015109 |
|
|||
|
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015109 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008602 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008602 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007764 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.013813 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.008259 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019612 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011496 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011078 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010560 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007764 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009651 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.017675 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011638 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009782 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018165 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012903 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016937 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009965 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019612 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010560 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009922 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028490 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014252 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014522 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018165 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010870 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008486 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007618 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016937 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009965 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019612 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010560 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007764 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016937 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013283 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008119 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.009965 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013267 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009519 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018165 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009794 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008179 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008361 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018165 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009922 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.013813 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.008259 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019612 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.011496 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011078 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010560 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007764 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014252 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014522 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018165 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010870 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009651 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009794 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008179 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008361 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018165 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018165 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012903 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013267 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008486 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016937 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013283 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008119 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.009965 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009519 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018165 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028490 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.017675 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011639 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009782 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196401
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007554
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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 0.5138991371 13.9839068652
|
|||
|
2 0.5291543581 14.3990225458
|
|||
|
3 0.5611235150 15.2689475568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.506150846641390
|
|||
|
@@ 4 2 -458.490895625613462
|
|||
|
@@ 4 3 -458.458926468722154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1696 % / 0.7518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3700
|
|||
|
|
|||
|
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 | 125 | | 0.688361 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021338 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 0.9103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5043
|
|||
|
|
|||
|
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 | 125 | | -0.695606 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.695606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027298 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1238 % / 0.6382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4116
|
|||
|
|
|||
|
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 | 126 | | 0.685999 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.685999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003781 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003781 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004539 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005030 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004539 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003703 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005030 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003703 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003596 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004958 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006556 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003808 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004634 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003802 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013356 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006698 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005278 |
|
|||
|
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003574 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003535 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003730 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004436 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011996 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007316 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006539 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003802 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013356 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004436 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011996 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006698 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007316 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006539 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003596 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004957 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006556 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005278 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003808 |
|
|||
|
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003574 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004634 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003535 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003730 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005150 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004702 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005620 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006980 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004929 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005620 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003765 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005522 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006980 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007660 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003896 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004402 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004702 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006174 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007660 |
|
|||
|
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003612 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004689 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003896 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003945 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005150 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004402 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006661 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004680 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004251 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003857 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010037 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005772 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005484 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005365 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004063 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003675 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004869 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006651 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005834 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004994 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004678 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004322 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014235 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004806 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006818 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005826 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003660 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004448 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003909 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003902 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004592 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003508 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003725 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005141 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008706 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006694 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004059 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005068 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006934 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004350 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004848 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009182 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004885 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003643 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003902 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003508 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004322 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006661 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004680 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004251 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003857 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010037 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005772 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005484 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005365 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004063 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004806 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006818 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005826 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003675 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004869 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004885 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003643 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004678 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004592 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006934 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003660 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004448 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005141 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008706 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006694 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004059 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005068 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004848 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009182 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014235 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004350 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006651 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003725 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005834 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004994 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003492
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.0200499837545181
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.0301835722906958
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.0305585770231573
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.0307070801641771
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.0307091181502983
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.0307049635700878
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.0307056706997741
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -459.0307057127416783
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -459.0307057125900769
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.030705712590
|
|||
|
Final 2-norm of the CC vector function: 6.61976480D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
|
|||
|
Total RSTAR energy: -459.0200499838
|
|||
|
|
|||
|
Total CC3 energy: -459.0307057126
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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= 0.569136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5226589829 14.2222743958
|
|||
|
2 0.5566546748 15.1473442282
|
|||
|
3 0.5651407063 15.3782608925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.508046729642331
|
|||
|
@@ 1 2 -458.474051037791241
|
|||
|
@@ 1 3 -458.465565006266274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0951
|
|||
|
|
|||
|
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 | 239 | | 0.687684 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.687684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6241
|
|||
|
|
|||
|
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 | 173 | | 0.890421 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.203733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061027 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070273 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070273 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5174 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1520
|
|||
|
|
|||
|
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 | 173 | | 0.262170 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.286457 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.623190 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.623190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054989 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084773 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046830
|
|||
|
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= 0.565141
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522661 14.222323
|
|||
|
2 0.556657 15.147395
|
|||
|
3 0.565141 15.378277
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.465564421347494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0951
|
|||
|
|
|||
|
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 | 239 | | 0.687684 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.687684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9252 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6242
|
|||
|
|
|||
|
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 | 173 | | 0.890410 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.203734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061026 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070272 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070272 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1519
|
|||
|
|
|||
|
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 | 173 | | 0.262263 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.286446 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.623172 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.623172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054988 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084771 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046831
|
|||
|
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= 0.556657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522674 14.222681
|
|||
|
2 0.556673 15.147850
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.474032445987859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0969
|
|||
|
|
|||
|
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 | 239 | | 0.687694 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.687694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059388 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6261
|
|||
|
|
|||
|
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 | 173 | | 0.890452 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.203722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060990 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070202 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060308 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070202 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9248
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053171
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522715 14.223794
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.507990897175432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1020
|
|||
|
|
|||
|
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 | 239 | | 0.687721 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.687721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059296 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038468
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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= 0.527324
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4925867993 13.4039686515
|
|||
|
2 0.5122081220 13.9378920029
|
|||
|
3 0.5268213794 14.3355389641
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.538118913325320
|
|||
|
@@ 1 2 -458.518497590602351
|
|||
|
@@ 1 3 -458.503884333217115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8377
|
|||
|
|
|||
|
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 | 239 | | 0.661429 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.661429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9361
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3926
|
|||
|
|
|||
|
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 | 239 | | -0.688503 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1982 % / 0.7130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4281
|
|||
|
|
|||
|
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 | 173 | | -0.318418 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.242090 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.618447 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.618447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 |
|
|||
|
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 |
|
|||
|
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 |
|
|||
|
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 |
|
|||
|
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 |
|
|||
|
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 |
|
|||
|
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 |
|
|||
|
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 |
|
|||
|
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003818
|
|||
|
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= 0.526821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.492587 13.403966
|
|||
|
2 0.512208 13.937888
|
|||
|
3 0.526821 14.335539
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.503884316558413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8377
|
|||
|
|
|||
|
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 | 239 | | 0.661430 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.661430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9361
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3926
|
|||
|
|
|||
|
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 | 239 | | -0.688503 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1982 % / 0.7130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4281
|
|||
|
|
|||
|
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 | 173 | | -0.318417 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.242089 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.618447 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.618447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 |
|
|||
|
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 |
|
|||
|
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 |
|
|||
|
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 |
|
|||
|
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 |
|
|||
|
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 |
|
|||
|
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 |
|
|||
|
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 |
|
|||
|
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003818
|
|||
|
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= 0.512208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.492584 13.403881
|
|||
|
2 0.512222 13.938259
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.518484099231330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3425 % / 0.5017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8377
|
|||
|
|
|||
|
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 | 239 | | 0.661430 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.661430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9361
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2056 % / 0.9142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3969
|
|||
|
|
|||
|
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 | 239 | | -0.688507 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021164
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.492584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.492608 13.404559
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.538097219964015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3417 % / 0.5010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8478
|
|||
|
|
|||
|
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 | 239 | | 0.661439 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.661439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018359
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.528069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3767079700 10.2507453078
|
|||
|
2 0.4551127305 12.3842473685
|
|||
|
3 0.5260952593 14.3157802330
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.653997742547347
|
|||
|
@@ 2 2 -458.575592982090313
|
|||
|
@@ 2 3 -458.504610453247722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6585
|
|||
|
|
|||
|
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 | 159 | | 0.949592 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.197220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7220
|
|||
|
|
|||
|
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 | 160 | | 0.892441 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.294366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9460
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6823
|
|||
|
|
|||
|
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 | 160 | | 0.356680 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.842894 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.244669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041772
|
|||
|
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= 0.526095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376709 10.250769
|
|||
|
2 0.455114 12.384282
|
|||
|
3 0.526097 14.315815
|
|||
|
|
|||
|
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 -458.504609186383959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6585
|
|||
|
|
|||
|
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 | 159 | | 0.949593 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.197217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7220
|
|||
|
|
|||
|
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 | 160 | | 0.892443 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.294363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9460
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6823
|
|||
|
|
|||
|
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 | 160 | | 0.356673 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.842896 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.244670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041772
|
|||
|
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= 0.455114
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376787 10.252892
|
|||
|
2 0.455195 12.386483
|
|||
|
|
|||
|
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.575510820354623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6197 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6722
|
|||
|
|
|||
|
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 | 159 | | 0.949729 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.197203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092626 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043310 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195571
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7328
|
|||
|
|
|||
|
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 | 160 | | 0.892564 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.294352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055670 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060053 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195680
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041345
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376787
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376870 10.255154
|
|||
|
|
|||
|
Converged root to diff. -0.000083 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -458.653835742270587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6860
|
|||
|
|
|||
|
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 | 159 | | 0.949861 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.197200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092213 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043248 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.508821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3653627455 9.9420260436
|
|||
|
2 0.4295105191 11.6875757561
|
|||
|
3 0.5071857377 13.8012259755
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.665342967098979
|
|||
|
@@ 2 2 -458.601195193538160
|
|||
|
@@ 2 3 -458.523519974846920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0473
|
|||
|
|
|||
|
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 | 159 | | 0.934444 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.299401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6796
|
|||
|
|
|||
|
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 | 159 | | -0.220502 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.785553 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.445684 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.296358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0097
|
|||
|
|
|||
|
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 | 160 | | 0.564823 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.737287 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.215981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022063
|
|||
|
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= 0.507186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365362 9.941998
|
|||
|
2 0.429510 11.687566
|
|||
|
3 0.507185 13.801204
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.523520772957283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0473
|
|||
|
|
|||
|
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 | 159 | | 0.934446 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.299396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6796
|
|||
|
|
|||
|
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 | 159 | | -0.220492 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.785557 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.445683 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.296356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0097
|
|||
|
|
|||
|
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 | 160 | | 0.564816 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.737291 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.215983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022063
|
|||
|
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= 0.429510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365431 9.943877
|
|||
|
2 0.429580 11.689476
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.601125342594287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2692 % / 0.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0756
|
|||
|
|
|||
|
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 | 159 | | 0.934499 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.299370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035037 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023818 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9487 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2084 % / 0.8429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7016
|
|||
|
|
|||
|
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 | 159 | | -0.220495 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.785621 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.445660 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.296318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022922 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020506
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.365431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365486 9.945392
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -458.665219255643251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2677 % / 0.9261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0973
|
|||
|
|
|||
|
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 | 159 | | 0.934534 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.299370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034902 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023679 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021853
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.528069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3767079700 10.2507453079
|
|||
|
2 0.4551127305 12.3842473686
|
|||
|
3 0.5260952593 14.3157802330
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.653997742543709
|
|||
|
@@ 3 2 -458.575592982085652
|
|||
|
@@ 3 3 -458.504610453247381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6585
|
|||
|
|
|||
|
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 | 181 | | 0.949592 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.197220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7220
|
|||
|
|
|||
|
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 | 182 | | 0.892441 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.294366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9460
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6823
|
|||
|
|
|||
|
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 | 182 | | 0.356680 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.842894 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.244669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041772
|
|||
|
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= 0.526095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376709 10.250769
|
|||
|
2 0.455114 12.384282
|
|||
|
3 0.526097 14.315815
|
|||
|
|
|||
|
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 -458.504609186372022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6585
|
|||
|
|
|||
|
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 | 181 | | 0.949593 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.197217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7220
|
|||
|
|
|||
|
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 | 182 | | 0.892443 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.294363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9460
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6823
|
|||
|
|
|||
|
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 | 182 | | 0.356673 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.842896 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.244670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041772
|
|||
|
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= 0.455114
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376787 10.252892
|
|||
|
2 0.455195 12.386483
|
|||
|
|
|||
|
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.575510820354339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6197 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6722
|
|||
|
|
|||
|
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 | 181 | | 0.949729 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.197203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092626 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043310 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195571
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7328
|
|||
|
|
|||
|
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 | 182 | | 0.892564 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.294352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055670 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070747 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195680
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041345
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376787
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376870 10.255154
|
|||
|
|
|||
|
Converged root to diff. -0.000083 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -458.653835742266040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6860
|
|||
|
|
|||
|
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 | 181 | | 0.949861 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.197200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092213 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043248 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.508821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3653627455 9.9420260437
|
|||
|
2 0.4295105191 11.6875757562
|
|||
|
3 0.5071857377 13.8012259754
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.665342967094375
|
|||
|
@@ 3 2 -458.601195193534238
|
|||
|
@@ 3 3 -458.523519974853457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0473
|
|||
|
|
|||
|
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 | 181 | | 0.934444 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.299401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6796
|
|||
|
|
|||
|
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 | 181 | | -0.220502 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.785553 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.445684 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.296358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0097
|
|||
|
|
|||
|
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 | 182 | | 0.564823 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.737287 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.215981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022063
|
|||
|
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= 0.507186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365362 9.941998
|
|||
|
2 0.429510 11.687566
|
|||
|
3 0.507185 13.801204
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.523520772954043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0473
|
|||
|
|
|||
|
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 | 181 | | 0.934446 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.299396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.8465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6796
|
|||
|
|
|||
|
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 | 181 | | -0.220492 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.785557 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.445683 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.296356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2575 % / 0.9594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0097
|
|||
|
|
|||
|
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 | 182 | | 0.564816 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.737291 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.215983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022063
|
|||
|
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= 0.429510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365431 9.943877
|
|||
|
2 0.429580 11.689476
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.601125342590365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2692 % / 0.9303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0756
|
|||
|
|
|||
|
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 | 181 | | 0.934499 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.299370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035037 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033528 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9487 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2084 % / 0.8429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7016
|
|||
|
|
|||
|
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 | 181 | | -0.220495 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.785621 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.445660 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.296318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022922 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020506
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.365431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365486 9.945392
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -458.665219255639443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2677 % / 0.9261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0973
|
|||
|
|
|||
|
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 | 181 | | 0.934534 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.299370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034902 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033366 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021853
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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= 0.587147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5226379733 14.2217026941
|
|||
|
2 0.5262245690 14.3192989285
|
|||
|
3 0.5861456322 15.9498340020
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.508067739294631
|
|||
|
@@ 4 2 -458.504481143563964
|
|||
|
@@ 4 3 -458.444560080345923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6180
|
|||
|
|
|||
|
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 | 125 | | 0.684930 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.684930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7181
|
|||
|
|
|||
|
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 | 125 | | -0.683001 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.683001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8557
|
|||
|
|
|||
|
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 | 126 | | -0.683620 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.683620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 |
|
|||
|
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 |
|
|||
|
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008068
|
|||
|
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= 0.586146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522639 14.221723
|
|||
|
2 0.526225 14.319315
|
|||
|
3 0.586146 15.949856
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.444559279816019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6180
|
|||
|
|
|||
|
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 | 125 | | 0.684930 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.684930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7181
|
|||
|
|
|||
|
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 | 125 | | -0.683001 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.683001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8557
|
|||
|
|
|||
|
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 | 126 | | -0.683620 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.683620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 |
|
|||
|
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 |
|
|||
|
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008068
|
|||
|
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= 0.526225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522709 14.223636
|
|||
|
2 0.526286 14.320976
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.504419526680522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6275
|
|||
|
|
|||
|
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 | 125 | | 0.684995 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.684995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3210 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7279
|
|||
|
|
|||
|
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 | 125 | | -0.683065 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.683065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052757 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052757 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052757 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041387
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522712 14.223708
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.507994053829862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6275
|
|||
|
|
|||
|
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 | 125 | | 0.684995 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.684995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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= 0.561124
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5121775245 13.9370594021
|
|||
|
2 0.5272094833 14.3460998102
|
|||
|
3 0.5609139413 15.2632447653
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.518528188119660
|
|||
|
@@ 4 2 -458.503496229253642
|
|||
|
@@ 4 3 -458.469791771294581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2062 % / 0.9171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3819
|
|||
|
|
|||
|
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 | 125 | | 0.688494 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2288 % / 1.1067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5953
|
|||
|
|
|||
|
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 | 125 | | -0.694991 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.694991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1442 % / 0.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6434
|
|||
|
|
|||
|
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 | 126 | | 0.686760 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.686760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 |
|
|||
|
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 |
|
|||
|
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 |
|
|||
|
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003742
|
|||
|
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= 0.560914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512177 13.937058
|
|||
|
2 0.527209 14.346098
|
|||
|
3 0.560914 15.263246
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.469791738005370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2062 % / 0.9171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3819
|
|||
|
|
|||
|
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 | 125 | | 0.688494 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2288 % / 1.1067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5953
|
|||
|
|
|||
|
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 | 125 | | -0.694991 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.694991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1442 % / 0.7309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6434
|
|||
|
|
|||
|
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 | 126 | | 0.686760 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.686760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 |
|
|||
|
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 |
|
|||
|
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 |
|
|||
|
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 |
|
|||
|
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 |
|
|||
|
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 |
|
|||
|
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 |
|
|||
|
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003742
|
|||
|
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= 0.527209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512208 13.937898
|
|||
|
2 0.527245 14.347077
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.503460308414560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3918
|
|||
|
|
|||
|
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 | 125 | | 0.688505 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2283 % / 1.1043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6049
|
|||
|
|
|||
|
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 | 125 | | -0.695003 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.695003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030385 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198663
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023087
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.512208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512204 13.937787
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.518501455212174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3918
|
|||
|
|
|||
|
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 | 125 | | 0.688505 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021175
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
Total MP2 energy: -459.0056273938
|
|||
|
Total CC2 energy: -459.0068120557
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5276526 | 14.35816 | 115806.360 | 97.66 |
|
|||
|
| ^1A1 | 2 | 0.5651267 | 15.37788 | 124030.979 | 96.38 |
|
|||
|
| ^1A1 | 3 | 0.5714484 | 15.54990 | 125418.426 | 96.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4947105 | 13.46176 | 108576.407 | 99.42 |
|
|||
|
| ^3A1 | 2 | 0.5158131 | 14.03599 | 113207.887 | 99.24 |
|
|||
|
| ^3A1 | 3 | 0.5306571 | 14.43991 | 116465.764 | 99.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 |
|
|||
|
| ^1B1 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 |
|
|||
|
| ^1B1 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 |
|
|||
|
| ^3B1 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 |
|
|||
|
| ^3B1 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 |
|
|||
|
| ^1B2 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 |
|
|||
|
| ^1B2 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 |
|
|||
|
| ^3B2 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 |
|
|||
|
| ^3B2 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5276526 | 14.35816 | 115806.352 | 97.17 |
|
|||
|
| ^1A2 | 2 | 0.5311672 | 14.45379 | 116577.724 | 97.31 |
|
|||
|
| ^1A2 | 3 | 0.5933008 | 16.14454 | 130214.481 | 97.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5158136 | 14.03600 | 113208.007 | 99.24 |
|
|||
|
| ^3A2 | 2 | 0.5323580 | 14.48620 | 116839.082 | 99.13 |
|
|||
|
| ^3A2 | 3 | 0.5651879 | 15.37954 | 124044.396 | 99.46 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.4791594490
|
|||
|
2 ^1A1 -458.4416853270
|
|||
|
3 ^1A1 -458.4353636568
|
|||
|
1 ^3A1 -458.5121015418
|
|||
|
2 ^3A1 -458.4909989639
|
|||
|
3 ^3A1 -458.4761549841
|
|||
|
1 ^1B1 -458.6266937963
|
|||
|
2 ^1B1 -458.5469154415
|
|||
|
3 ^1B1 -458.4754150629
|
|||
|
1 ^3B1 -458.6384947151
|
|||
|
2 ^3B1 -458.5738228863
|
|||
|
3 ^3B1 -458.4957848082
|
|||
|
1 ^1B2 -458.6266937963
|
|||
|
2 ^1B2 -458.5469154415
|
|||
|
3 ^1B2 -458.4754150629
|
|||
|
1 ^3B2 -458.6384947151
|
|||
|
2 ^3B2 -458.5738228863
|
|||
|
3 ^3B2 -458.4957848082
|
|||
|
1 ^1A2 -458.4791594860
|
|||
|
2 ^1A2 -458.4756448577
|
|||
|
3 ^1A2 -458.4135112221
|
|||
|
1 ^3A2 -458.4909984195
|
|||
|
2 ^3A2 -458.4744540206
|
|||
|
3 ^3A2 -458.4416241948
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
Total RSTAR energy: -459.0068120557
|
|||
|
Total CCSD energy: -459.0200499838
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5249381 | 14.28429 | 115210.603 | 96.88 |
|
|||
|
| ^1A1 | 2 | 0.5604582 | 15.25084 | 123006.362 | 94.56 |
|
|||
|
| ^1A1 | 3 | 0.5691362 | 15.48698 | 124910.948 | 95.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4934027 | 13.42617 | 108289.376 | 99.29 |
|
|||
|
| ^3A1 | 2 | 0.5138990 | 13.98390 | 112787.793 | 99.08 |
|
|||
|
| ^3A1 | 3 | 0.5273243 | 14.34922 | 115734.302 | 99.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 |
|
|||
|
| ^1B1 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 |
|
|||
|
| ^1B1 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 |
|
|||
|
| ^3B1 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 |
|
|||
|
| ^3B1 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 |
|
|||
|
| ^1B2 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 |
|
|||
|
| ^1B2 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 |
|
|||
|
| ^3B2 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 |
|
|||
|
| ^3B2 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5249381 | 14.28429 | 115210.594 | 96.28 |
|
|||
|
| ^1A2 | 2 | 0.5284836 | 14.38077 | 115988.733 | 96.47 |
|
|||
|
| ^1A2 | 3 | 0.5871467 | 15.97707 | 128863.800 | 96.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5138991 | 13.98391 | 112787.823 | 99.08 |
|
|||
|
| ^3A2 | 2 | 0.5291544 | 14.39902 | 116135.957 | 98.91 |
|
|||
|
| ^3A2 | 3 | 0.5611235 | 15.26895 | 123152.375 | 99.24 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.4951118460
|
|||
|
2 ^1A1 -458.4595917556
|
|||
|
3 ^1A1 -458.4509138238
|
|||
|
1 ^3A1 -458.5266472797
|
|||
|
2 ^3A1 -458.5061509828
|
|||
|
3 ^3A1 -458.4927256988
|
|||
|
1 ^1B1 -458.6407258862
|
|||
|
2 ^1B1 -458.5627464935
|
|||
|
3 ^1B1 -458.4919806606
|
|||
|
1 ^3B1 -458.6528329379
|
|||
|
2 ^3B1 -458.5893858553
|
|||
|
3 ^3B1 -458.5112292141
|
|||
|
1 ^1B2 -458.6407258862
|
|||
|
2 ^1B2 -458.5627464935
|
|||
|
3 ^1B2 -458.4919806606
|
|||
|
1 ^3B2 -458.6528329379
|
|||
|
2 ^3B2 -458.5893858553
|
|||
|
3 ^3B2 -458.5112292141
|
|||
|
1 ^1A2 -458.4951118895
|
|||
|
2 ^1A2 -458.4915664239
|
|||
|
3 ^1A2 -458.4329033048
|
|||
|
1 ^3A2 -458.5061508466
|
|||
|
2 ^3A2 -458.4908956256
|
|||
|
3 ^3A2 -458.4589264687
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.6362117133
|
|||
|
Total RSTAR energy: -459.0200499838
|
|||
|
Total CC3 energy: -459.0307057126
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5227148 | 14.22379 | 114722.640 | 96.30 |
|
|||
|
| ^1A1 | 2 | 0.5566733 | 15.14785 | 122175.659 | 92.93 |
|
|||
|
| ^1A1 | 3 | 0.5651413 | 15.37828 | 124034.175 | 94.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4926085 | 13.40456 | 108115.066 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.5122216 | 13.93826 | 112419.649 | 98.88 |
|
|||
|
| ^3A1 | 3 | 0.5268214 | 14.33554 | 115623.931 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 |
|
|||
|
| ^1B1 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 |
|
|||
|
| ^1B1 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 |
|
|||
|
| ^3B1 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 |
|
|||
|
| ^3B1 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 |
|
|||
|
| ^1B2 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 |
|
|||
|
| ^1B2 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 |
|
|||
|
| ^3B2 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 |
|
|||
|
| ^3B2 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5227117 | 14.22371 | 114721.948 | 95.54 |
|
|||
|
| ^1A2 | 2 | 0.5262862 | 14.32098 | 115506.466 | 95.72 |
|
|||
|
| ^1A2 | 3 | 0.5861464 | 15.94986 | 128644.271 | 95.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5122043 | 13.93779 | 112415.840 | 98.88 |
|
|||
|
| ^3A2 | 2 | 0.5272454 | 14.34708 | 115716.990 | 98.67 |
|
|||
|
| ^3A2 | 3 | 0.5609140 | 15.26325 | 123106.387 | 99.12 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.5079908972
|
|||
|
2 ^1A1 -458.4740324460
|
|||
|
3 ^1A1 -458.4655644213
|
|||
|
1 ^3A1 -458.5380972200
|
|||
|
2 ^3A1 -458.5184840992
|
|||
|
3 ^3A1 -458.5038843166
|
|||
|
1 ^1B1 -458.6538357423
|
|||
|
2 ^1B1 -458.5755108204
|
|||
|
3 ^1B1 -458.5046091864
|
|||
|
1 ^3B1 -458.6652192556
|
|||
|
2 ^3B1 -458.6011253426
|
|||
|
3 ^3B1 -458.5235207730
|
|||
|
1 ^1B2 -458.6538357423
|
|||
|
2 ^1B2 -458.5755108204
|
|||
|
3 ^1B2 -458.5046091864
|
|||
|
1 ^3B2 -458.6652192556
|
|||
|
2 ^3B2 -458.6011253426
|
|||
|
3 ^3B2 -458.5235207730
|
|||
|
1 ^1A2 -458.5079940538
|
|||
|
2 ^1A2 -458.5044195267
|
|||
|
3 ^1A2 -458.4445592798
|
|||
|
1 ^3A2 -458.5185014552
|
|||
|
2 ^3A2 -458.5034603084
|
|||
|
3 ^3A2 -458.4697917380
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 39265.375 9869.400
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 10:12:04 2020
|
|||
|
Host name : nazare034.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 hours 54 minutes 29 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 44 minutes 30 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 10:12:04 2020
|
|||
|
Host name : nazare034.cluster
|