7994 lines
323 KiB
Plaintext
7994 lines
323 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:21:48 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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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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.FREEZE
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1 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 3.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.37681195 Isotope 1
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1 : 0.00000000 0.00000000 2.62318805 Isotope 1
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|
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
Li 7.016005
|
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H 1.007825
|
|||
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|
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Total mass: 8.023830 amu
|
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Natural abundance: 92.486 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" 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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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 34 20
|
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|
----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3768119464
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.587532 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.587532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.220946 0.000000 1.000000 0.000000
|
|||
|
IC 2.220946 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 227551.20 MHz ( 7.590291 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 1.49275221 3.79419743 12.65608032
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.483663 -0.580636 -0.169554 -0.070147
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:48 2019
|
|||
|
Host name : nazare086.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 4
|
|||
|
@ 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 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -7.94048132814 5.66D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.966202
|
|||
|
@ MULPOP Li 0.62; H -0.62;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98003884327 1.47D-01 -3.96D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.993924
|
|||
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98342493495 2.45D-02 -3.39D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999955
|
|||
|
@ MULPOP Li 0.16; H -0.16;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98359476087 3.20D-03 -1.70D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000512
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98359925470 7.68D-04 -4.49D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000464
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98359966500 1.92D-04 -4.10D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000451
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98359968811 1.27D-05 -2.31D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000445
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98359968817 1.57D-06 -5.85D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000444
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98359968817 3.21D-07 -9.11D-13 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.983599688167 3.21D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44968280 -0.30083397 0.00188660 0.10037918 0.15038711
|
|||
|
0.28707770 0.36721556 0.59424139 0.72954480 0.92761111
|
|||
|
2.01975525
|
|||
|
|
|||
|
2 B1 0.04283984 0.17884301 0.36360668 1.78661220
|
|||
|
|
|||
|
3 B2 0.04283984 0.17884301 0.36360668 1.78661220
|
|||
|
|
|||
|
4 A2 0.36721556
|
|||
|
|
|||
|
E(LUMO) : 0.00188660 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30083397 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30272057 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.021 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.983599688167
|
|||
|
@ Nuclear repulsion: 1.000000000000
|
|||
|
@ Electronic energy: -8.983599688167
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000320577
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:48 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9985 -0.0251 0.1281 -0.0131 -0.3966 -0.2808 -0.0000
|
|||
|
2 Li :s -0.0013 0.3103 0.0703 0.0280 -1.3047 -0.8372 -0.0000
|
|||
|
3 Li :s -0.0040 0.1110 -0.8191 0.7042 1.6362 0.4384 0.0000
|
|||
|
4 Li :pz -0.0143 0.2801 0.2007 -0.3373 0.7720 -0.7974 -0.0000
|
|||
|
5 Li :pz 0.0028 0.0076 0.4925 1.1105 -0.3004 0.2637 -0.0000
|
|||
|
6 Li :dxx -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 -0.5000
|
|||
|
7 Li :dyy -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 0.5000
|
|||
|
8 Li :dzz -0.0045 0.0286 -0.0266 0.0280 -0.0747 0.3282 -0.0000
|
|||
|
9 H :s 0.0064 0.6722 0.1166 -0.1633 0.0355 0.1697 0.0000
|
|||
|
10 H :s 0.0102 -0.0950 0.0395 -0.5023 -0.3375 0.4295 -0.0000
|
|||
|
11 H :pz -0.0015 -0.0129 -0.0006 0.0067 0.0118 0.0092 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -1.0198 -0.6874 -0.0863 0.8331
|
|||
|
2 Li :s -2.5481 -3.2774 -0.7180 2.3340
|
|||
|
3 Li :s -0.0616 -0.4498 0.2091 -0.0070
|
|||
|
4 Li :pz -2.3855 0.4484 -0.2892 1.4376
|
|||
|
5 Li :pz -0.0204 -0.0495 0.2916 -0.1249
|
|||
|
6 Li :dxx 0.5205 0.9602 0.3000 -0.4560
|
|||
|
7 Li :dyy 0.5205 0.9602 0.3000 -0.4560
|
|||
|
8 Li :dzz -0.8405 1.2373 -0.0663 0.1315
|
|||
|
9 H :s -0.1496 -0.3878 2.4179 0.0817
|
|||
|
10 H :s 3.8709 -0.2169 -2.3292 -2.0403
|
|||
|
11 H :pz -0.0141 0.0259 -0.0297 1.1874
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0807 -1.2693 0.1547 -0.2011
|
|||
|
2 Li :px 0.9457 0.8655 -0.0541 0.0566
|
|||
|
3 Li :dxz -0.0528 0.1199 0.9929 -0.3028
|
|||
|
4 H :px 0.0076 -0.0106 -0.0037 1.0584
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0807 -1.2693 0.1547 -0.2011
|
|||
|
2 Li :py 0.9457 0.8655 -0.0541 0.0566
|
|||
|
3 Li :dyz -0.0528 0.1199 0.9929 -0.3028
|
|||
|
4 H :py 0.0076 -0.0106 -0.0037 1.0584
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:48 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4497
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0063598261048696
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0063578309398657
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0064821846083252
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0064971261966082
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0064943132496129
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0064945112967596
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0064945195731276
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.006494519573
|
|||
|
Final 2-norm of the CC vector function: 8.09905335D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total MP2 energy: -8.0063598261
|
|||
|
|
|||
|
Total CC2 energy: -8.0064945196
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1384156732 3.7664820653
|
|||
|
2 0.2484908410 6.7617797480
|
|||
|
3 0.2822395074 7.6801276761
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.868078846331411
|
|||
|
@@ 1 2 -7.758003678542142
|
|||
|
@@ 1 3 -7.724255012134754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.941198 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.235178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100166 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125922 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079017 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2768 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.967737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.052418 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118585 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039486 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050355 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6458 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6868
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.250913 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111187 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.120817 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083227 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041733
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1179715672 3.2101696404
|
|||
|
2 0.2144880987 5.8365180617
|
|||
|
3 0.2826009164 7.6899621141
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888522952394034
|
|||
|
@@ 1 2 -7.792006420891335
|
|||
|
@@ 1 3 -7.723893603179817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.898197 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.338375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041918 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037478 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.314071 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.895225 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.247842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.057987 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019676 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022324 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015603
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.260248 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.944023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037867 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041192 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057357 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042500 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020066
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1755113841 4.7759077070
|
|||
|
2 0.2807945088 7.6408072623
|
|||
|
3 0.4471517605 12.1676183563
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.830983135435590
|
|||
|
@@ 2 2 -7.725700010800634
|
|||
|
@@ 2 3 -7.559342759029585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2638 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.913816 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.338466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.341815 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.915594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6343 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.980686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036692
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1586608631 4.3173817059
|
|||
|
2 0.2711948835 7.3795881718
|
|||
|
3 0.4013460500 10.9211815668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.847833656435155
|
|||
|
@@ 2 2 -7.735299636033032
|
|||
|
@@ 2 3 -7.605148469604897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.874425 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.440117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1465 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.463153 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.862314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.240348 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.963050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1755113841 4.7759077070
|
|||
|
2 0.2807945088 7.6408072623
|
|||
|
3 0.4471517605 12.1676183563
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.830983135435591
|
|||
|
@@ 3 2 -7.725700010800634
|
|||
|
@@ 3 3 -7.559342759029587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2638 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.913816 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.338466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.341815 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.915594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6343 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.980686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036692
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1586608631 4.3173817059
|
|||
|
2 0.2711948835 7.3795881718
|
|||
|
3 0.4013460500 10.9211815668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.847833656435155
|
|||
|
@@ 3 2 -7.735299636033033
|
|||
|
@@ 3 3 -7.605148469604897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.874425 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.440117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1465 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.463153 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.862314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.240348 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.963050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4342307697 11.8160203097
|
|||
|
2 0.6881000673 18.7241553071
|
|||
|
3 0.8233508107 22.4045152490
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.572263749886595
|
|||
|
@@ 4 2 -7.318394452240092
|
|||
|
@@ 4 3 -7.183143708891325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3841
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.974959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055944 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044974 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044974 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.052084 |
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.094247 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.106663 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104119 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
Printed all single excitations greater than 0.974959
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.051728 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051728
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707087 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4334730004 11.7954003589
|
|||
|
2 0.6873476077 18.7036798391
|
|||
|
3 0.8233508709 22.4045168885
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.573021519159080
|
|||
|
@@ 4 2 -7.319146911868204
|
|||
|
@@ 4 3 -7.183143648644328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.996653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.037799 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.048169 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.039478 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0064945195731276
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0121703914497822
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0145401084118362
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0146907510141379
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0147743464877390
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0147644615234910
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0147638670404469
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0147665436384390
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0147671619809611
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0147671072305773
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0147670892531373
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0147670945342355
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.014767094534
|
|||
|
Final 2-norm of the CC vector function: 4.28999746D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total RSTAR energy: -8.0064945196
|
|||
|
|
|||
|
Total CCSD energy: -8.0147670945
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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 0.1288985274 3.5075073531
|
|||
|
2 0.2391230267 6.5068685540
|
|||
|
3 0.2751207162 7.4864155116
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.885868567136604
|
|||
|
@@ 1 2 -7.775644067797730
|
|||
|
@@ 1 3 -7.739646378372288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910314 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.234413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.939437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.259539 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.905034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059459
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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 0.1149730927 3.1285770002
|
|||
|
2 0.2116149637 5.7583360811
|
|||
|
3 0.2747863273 7.4773163267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.899794001801497
|
|||
|
@@ 1 2 -7.803152130860204
|
|||
|
@@ 1 3 -7.739980767275735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906053 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.307619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.255921 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.909954 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.245052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.269778 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197628
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030710
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1660026079 4.5171607431
|
|||
|
2 0.2717594477 7.3949507438
|
|||
|
3 0.4367356057 11.8841803637
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.848764486646388
|
|||
|
@@ 2 2 -7.743007646844188
|
|||
|
@@ 2 3 -7.578031488876842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1525877874 4.1521249099
|
|||
|
2 0.2641197883 7.1870650379
|
|||
|
3 0.3947353334 10.7412948178
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.862179307088758
|
|||
|
@@ 2 2 -7.750647306196231
|
|||
|
@@ 2 3 -7.620031761156594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1660026079 4.5171607431
|
|||
|
2 0.2717594477 7.3949507438
|
|||
|
3 0.4367356057 11.8841803637
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.848764486646388
|
|||
|
@@ 3 2 -7.743007646844190
|
|||
|
@@ 3 3 -7.578031488876842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1525877874 4.1521249099
|
|||
|
2 0.2641197883 7.1870650379
|
|||
|
3 0.3947353334 10.7412948178
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.862179307088757
|
|||
|
@@ 3 2 -7.750647306196234
|
|||
|
@@ 3 3 -7.620031761156595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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 0.4223297719 11.4921776868
|
|||
|
2 0.5839555302 15.8902382941
|
|||
|
3 0.6781329269 18.4529356202
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.592437322622835
|
|||
|
@@ 4 2 -7.430811564322990
|
|||
|
@@ 4 3 -7.336634167602018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.944005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.082072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.082072
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
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 0.4229670054 11.5095176928
|
|||
|
2 0.5697154435 15.5027458226
|
|||
|
3 0.6830593310 18.5869898939
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.591800089108779
|
|||
|
@@ 4 2 -7.445051651063693
|
|||
|
@@ 4 3 -7.331707763540487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197700
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.039243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007849
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199846
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0147670945342355
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0147671002415439
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.014767100242
|
|||
|
Final 2-norm of the CC vector function: 1.33208125D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total RSTAR energy: -8.0147670945
|
|||
|
|
|||
|
Total CC3 energy: -8.0147671002
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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= 0.275121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1288985422 3.5075077553
|
|||
|
2 0.2391230313 6.5068686781
|
|||
|
3 0.2751207233 7.4864157053
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.885868558065730
|
|||
|
@@ 1 2 -7.775644068941981
|
|||
|
@@ 1 3 -7.739646376961055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910313 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.234413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.939437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.259539 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.905034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059459
|
|||
|
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= 0.275121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128899 3.507508
|
|||
|
2 0.239123 6.506869
|
|||
|
3 0.275121 7.486416
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.739646376961056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910313 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.234413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.939437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.259539 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.905034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059459
|
|||
|
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= 0.239123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128899 3.507508
|
|||
|
2 0.239123 6.506869
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.775644068941981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910313 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.234413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.939437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053811
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128899 3.507508
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.885868558065730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910313 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.234413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061576
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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= 0.274786
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1149730952 3.1285770678
|
|||
|
2 0.2116149760 5.7583364157
|
|||
|
3 0.2747863370 7.4773165922
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.899794005022046
|
|||
|
@@ 1 2 -7.803152124272522
|
|||
|
@@ 1 3 -7.739980763225779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906053 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.307619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.255921 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.909954 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.245052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.269778 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197628
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030710
|
|||
|
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= 0.274786
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114973 3.128577
|
|||
|
2 0.211615 5.758336
|
|||
|
3 0.274786 7.477317
|
|||
|
|
|||
|
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 -7.739980763225779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906053 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.307619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.255921 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.909954 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.245052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.269778 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197628
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030710
|
|||
|
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= 0.211615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114973 3.128577
|
|||
|
2 0.211615 5.758336
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.803152124272522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906053 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.307619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.255921 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.909954 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.245052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024333
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114973 3.128577
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.899794005022046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906053 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.307619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022640
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.436736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1660026149 4.5171609352
|
|||
|
2 0.2717594548 7.3949509379
|
|||
|
3 0.4367356126 11.8841805521
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.848764485294431
|
|||
|
@@ 2 2 -7.743007645419277
|
|||
|
@@ 2 3 -7.578031487662816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
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= 0.436736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
2 0.271759 7.394951
|
|||
|
3 0.436736 11.884181
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.578031487662816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
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= 0.271759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
2 0.271759 7.394951
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.743007645419277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.166003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.848764485294431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.394735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1525877962 4.1521251476
|
|||
|
2 0.2641197975 7.1870652878
|
|||
|
3 0.3947353433 10.7412950891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.862179304061484
|
|||
|
@@ 2 2 -7.750647302720362
|
|||
|
@@ 2 3 -7.620031756892041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
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= 0.394735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
2 0.264120 7.187065
|
|||
|
3 0.394735 10.741295
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.620031756892040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
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= 0.264120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
2 0.264120 7.187065
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.750647302720362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.862179304061483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.436736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1660026149 4.5171609352
|
|||
|
2 0.2717594548 7.3949509379
|
|||
|
3 0.4367356126 11.8841805521
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.848764485294431
|
|||
|
@@ 3 2 -7.743007645419278
|
|||
|
@@ 3 3 -7.578031487662816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
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= 0.436736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
2 0.271759 7.394951
|
|||
|
3 0.436736 11.884181
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.578031487662816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.949706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060084
|
|||
|
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= 0.271759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
2 0.271759 7.394951
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.743007645419278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.361759 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061172
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.166003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.166003 4.517161
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.848764485294431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879980 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.349367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063187
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.394735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1525877962 4.1521251476
|
|||
|
2 0.2641197975 7.1870652878
|
|||
|
3 0.3947353433 10.7412950891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.862179304061483
|
|||
|
@@ 3 2 -7.750647302720363
|
|||
|
@@ 3 3 -7.620031756892041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
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= 0.394735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
2 0.264120 7.187065
|
|||
|
3 0.394735 10.741295
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.620031756892040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.210512 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027899
|
|||
|
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= 0.264120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
2 0.264120 7.187065
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.750647302720363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.456623 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.861035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029440
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152588 4.152125
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.862179304061483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.871078 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.437431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027319
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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= 0.678133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4223297788 11.4921778742
|
|||
|
2 0.5839555361 15.8902384545
|
|||
|
3 0.6781329326 18.4529357755
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.592437321444640
|
|||
|
@@ 4 2 -7.430811564134446
|
|||
|
@@ 4 3 -7.336634167602014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.944005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.944005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.082072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.082072
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.678133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422330 11.492178
|
|||
|
2 0.583956 15.890238
|
|||
|
3 0.678133 18.452936
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.336634167602014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.944005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.944005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.082072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.583956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422330 11.492178
|
|||
|
2 0.583956 15.890238
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.430811564134446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.944005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.944005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.082072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.422330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422330 11.492178
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.592437321444640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.944005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.944005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
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= 0.683059
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4229670151 11.5095179566
|
|||
|
2 0.5697154492 15.5027459779
|
|||
|
3 0.6830593367 18.5869900493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.591800085121000
|
|||
|
@@ 4 2 -7.445051651063691
|
|||
|
@@ 4 3 -7.331707763534797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.988502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.039243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039243
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199846
|
|||
|
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= 0.683059
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422967 11.509518
|
|||
|
2 0.569715 15.502746
|
|||
|
3 0.683059 18.586990
|
|||
|
|
|||
|
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 -7.331707763534797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.988502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.039243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007849
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199846
|
|||
|
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= 0.569715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422967 11.509518
|
|||
|
2 0.569715 15.502746
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.445051651063691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.988502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.422967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422967 11.509518
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.591800085120999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.988502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030241
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total MP2 energy: -8.0063598261
|
|||
|
Total CC2 energy: -8.0064945196
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1384157 | 3.76648 | 30378.729 | 95.95 |
|
|||
|
| ^1A1 | 2 | 0.2484908 | 6.76178 | 54537.435 | 97.28 |
|
|||
|
| ^1A1 | 3 | 0.2822395 | 7.68013 | 61944.411 | 95.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1179716 | 3.21017 | 25891.766 | 99.50 |
|
|||
|
| ^3A1 | 2 | 0.2144881 | 5.83652 | 47074.696 | 99.39 |
|
|||
|
| ^3A1 | 3 | 0.2826009 | 7.68996 | 62023.731 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 |
|
|||
|
| ^1B1 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 |
|
|||
|
| ^1B1 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 |
|
|||
|
| ^3B1 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 |
|
|||
|
| ^3B1 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 |
|
|||
|
| ^1B2 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 |
|
|||
|
| ^1B2 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 |
|
|||
|
| ^3B2 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 |
|
|||
|
| ^3B2 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4342308 | 11.81602 | 95302.637 | 95.05 |
|
|||
|
| ^1A2 | 2 | 0.6881001 | 18.72416 | 151020.507 | 0.27 |
|
|||
|
| ^1A2 | 3 | 0.8233508 | 22.40452 | 180704.614 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4334730 | 11.79540 | 95136.326 | 99.33 |
|
|||
|
| ^3A2 | 2 | 0.6873476 | 18.70368 | 150855.361 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8233509 | 22.40452 | 180704.627 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8680788463
|
|||
|
2 ^1A1 -7.7580036785
|
|||
|
3 ^1A1 -7.7242550121
|
|||
|
1 ^3A1 -7.8885229524
|
|||
|
2 ^3A1 -7.7920064209
|
|||
|
3 ^3A1 -7.7238936032
|
|||
|
1 ^1B1 -7.8309831354
|
|||
|
2 ^1B1 -7.7257000108
|
|||
|
3 ^1B1 -7.5593427590
|
|||
|
1 ^3B1 -7.8478336564
|
|||
|
2 ^3B1 -7.7352996360
|
|||
|
3 ^3B1 -7.6051484696
|
|||
|
1 ^1B2 -7.8309831354
|
|||
|
2 ^1B2 -7.7257000108
|
|||
|
3 ^1B2 -7.5593427590
|
|||
|
1 ^3B2 -7.8478336564
|
|||
|
2 ^3B2 -7.7352996360
|
|||
|
3 ^3B2 -7.6051484696
|
|||
|
1 ^1A2 -7.5722637499
|
|||
|
2 ^1A2 -7.3183944522
|
|||
|
3 ^1A2 -7.1831437089
|
|||
|
1 ^3A2 -7.5730215192
|
|||
|
2 ^3A2 -7.3191469119
|
|||
|
3 ^3A2 -7.1831436486
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total RSTAR energy: -8.0064945196
|
|||
|
Total CCSD energy: -8.0147670945
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.957 | 90.52 |
|
|||
|
| ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.438 | 92.76 |
|
|||
|
| ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.017 | 91.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 |
|
|||
|
| ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.116 | 98.52 |
|
|||
|
| ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.627 | 97.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 |
|
|||
|
| ^1B1 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 |
|
|||
|
| ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 |
|
|||
|
| ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 |
|
|||
|
| ^3B1 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 |
|
|||
|
| ^1B2 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 |
|
|||
|
| ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 |
|
|||
|
| ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 |
|
|||
|
| ^3B2 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.670 | 89.11 |
|
|||
|
| ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.424 | 0.67 |
|
|||
|
| ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.973 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.527 | 97.71 |
|
|||
|
| ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.086 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.193 | 0.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8858685671
|
|||
|
2 ^1A1 -7.7756440678
|
|||
|
3 ^1A1 -7.7396463784
|
|||
|
1 ^3A1 -7.8997940018
|
|||
|
2 ^3A1 -7.8031521309
|
|||
|
3 ^3A1 -7.7399807673
|
|||
|
1 ^1B1 -7.8487644866
|
|||
|
2 ^1B1 -7.7430076468
|
|||
|
3 ^1B1 -7.5780314889
|
|||
|
1 ^3B1 -7.8621793071
|
|||
|
2 ^3B1 -7.7506473062
|
|||
|
3 ^3B1 -7.6200317612
|
|||
|
1 ^1B2 -7.8487644866
|
|||
|
2 ^1B2 -7.7430076468
|
|||
|
3 ^1B2 -7.5780314889
|
|||
|
1 ^3B2 -7.8621793071
|
|||
|
2 ^3B2 -7.7506473062
|
|||
|
3 ^3B2 -7.6200317612
|
|||
|
1 ^1A2 -7.5924373226
|
|||
|
2 ^1A2 -7.4308115643
|
|||
|
3 ^1A2 -7.3366341676
|
|||
|
1 ^3A2 -7.5918000891
|
|||
|
2 ^3A2 -7.4450516511
|
|||
|
3 ^3A2 -7.3317077635
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total RSTAR energy: -8.0147670945
|
|||
|
Total CC3 energy: -8.0147671002
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.960 | 90.52 |
|
|||
|
| ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.439 | 92.76 |
|
|||
|
| ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.019 | 91.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 |
|
|||
|
| ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.118 | 98.52 |
|
|||
|
| ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.629 | 97.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 |
|
|||
|
| ^1B1 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 |
|
|||
|
| ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 |
|
|||
|
| ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 |
|
|||
|
| ^3B1 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 |
|
|||
|
| ^1B2 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 |
|
|||
|
| ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 |
|
|||
|
| ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 |
|
|||
|
| ^3B2 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.672 | 89.11 |
|
|||
|
| ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.425 | 0.67 |
|
|||
|
| ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.974 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.529 | 97.71 |
|
|||
|
| ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.087 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.195 | 0.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8858685581
|
|||
|
2 ^1A1 -7.7756440689
|
|||
|
3 ^1A1 -7.7396463770
|
|||
|
1 ^3A1 -7.8997940050
|
|||
|
2 ^3A1 -7.8031521243
|
|||
|
3 ^3A1 -7.7399807632
|
|||
|
1 ^1B1 -7.8487644853
|
|||
|
2 ^1B1 -7.7430076454
|
|||
|
3 ^1B1 -7.5780314877
|
|||
|
1 ^3B1 -7.8621793041
|
|||
|
2 ^3B1 -7.7506473027
|
|||
|
3 ^3B1 -7.6200317569
|
|||
|
1 ^1B2 -7.8487644853
|
|||
|
2 ^1B2 -7.7430076454
|
|||
|
3 ^1B2 -7.5780314877
|
|||
|
1 ^3B2 -7.8621793041
|
|||
|
2 ^3B2 -7.7506473027
|
|||
|
3 ^3B2 -7.6200317569
|
|||
|
1 ^1A2 -7.5924373214
|
|||
|
2 ^1A2 -7.4308115641
|
|||
|
3 ^1A2 -7.3366341676
|
|||
|
1 ^3A2 -7.5918000851
|
|||
|
2 ^3A2 -7.4450516511
|
|||
|
3 ^3A2 -7.3317077635
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 114.587 16.607
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:05 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 1 minute 55 seconds
|
|||
|
Total wall time used in DALTON: 16.66 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:05 2019
|
|||
|
Host name : nazare086.cluster
|